Tuning the optoelectronic properties of selenophene-diketopyrrolopyrrole-based non-fullerene acceptor to obtain efficient organic solar cells through end-capped modification.

With the goal of developing a high-performance organic solar cell, nine molecules of A2-D-A1-D-A2 type are originated in the current investigation. The optoelectronic properties of all the proposed compounds are examined by employing the DFT approach and the B3LYP functional with a 6-31G (d, p) basis set. By substituting the terminal moieties of reference molecule with newly proposed acceptor groups, several optoelectronic and photovoltaic characteristics of OSCs have been studied, which are improved to a significant level when compared with reference molecule, i.e., absorption properties, excitation energy, exciton binding energy, band gap, oscillator strength, electrostatic potential, light-harvesting efficiency, transition density matrix, open-circuit voltage, fill factor, density of states and interaction coefficient. All the newly developed molecules (P1-P9) have improved λmax, small band gap, high oscillator strengths, and low excitation energies compared to the reference molecule. Among all the studied compounds, P9 possesses the least binding energy (0.24 eV), P8 has high interaction coefficient (0.70842), P3 has improved electron mobility due to the least electron reorganization energy (λe = 0.009182 eV), and P5 illustrates high light-harvesting efficiency (0.7180). P8 and P9 displayed better Voc results (1.32 eV and 1.33 eV, respectively) and FF (0.9049 and 0.9055, respectively). Likewise, the phenomenon of charge transfer in the PTB7-Th/P1 blend seems to be a marvelous attempt to introduce them in organic photovoltaics. Consequently, the outcomes of these parameters demonstrate that adding new acceptors to reference molecule is substantial for the breakthrough development of organic solar cells (OSCs).

Structural modification of A-C-A configured X-PCIC acceptor molecule for efficient photovoltaic properties with low energy loss in organic solar cells.

Modification of terminal acceptors of non-fullerene organic solar cell molecule with different terminal acceptors can help in screening of molecules to develop organic photovoltaic cells with improved performance. Thus, in this work, seven new molecules with an unfused core have been designed and thoroughly investigated. DFT/TD-DFT simulations were performed on studied molecules to explore the ground and excited state characteristics. UV-Visible analysis revealed the red shift in the absorption spectrum (reaching 781 nm) owing to their smaller energy gap up to 1.94 eV. Furthermore, transition density matrix analysis demonstrated that peripheral acceptors extract the electron density from the core effectively. The effectiveness of our investigated molecules as materials for high-performing organic photovoltaic cells has been shown by an examination of their electron and hole mobilities for fast charge transfer. When combined with PTB7-Th, all molecules displayed high open circuit voltage. XP5 molecule exhibited highest open circuit voltage (1.70 eV) and lowest energy loss of 0.30 eV. All designed molecules exhibit the improved aforementioned parameters, which shows that these molecules can be used to develop competent solar devices in future.

Designing Thieno[3,4-c]pyrrole-4,6-dione Core-Based, A2-D-A1-D-A2-Type Acceptor Molecules for Promising Photovoltaic Parameters in Organic Photovoltaic Cells.

Nonfullerene-based organic solar cells can be utilized as favorable photovoltaic and optoelectronic devices due to their enhanced life span and efficiency. In this research, seven new molecules were designed to improve the working efficiency of organic solar cells by utilizing a terminal acceptor modification approach. The perceived A2-D-A1-D-A2 configuration-based molecules possess a lower band gap ranging from 1.95 to 2.21 eV compared to the pre-existing reference molecule (RW), which has a band gap of 2.23 eV. The modified molecules also exhibit higher λmax values ranging from 672 to 768 nm in the gaseous and 715-839 nm in solvent phases, respectively, as compared to the (RW) molecule, which has λmax values at 673 and 719 nm in gas and chloroform medium, respectively. The ground state geometries, molecular planarity parameter, and span of deviation from the plane were analyzed to study the planarity of all of the molecules. The natural transition orbitals, the density of state, molecular electrostatic potential, noncovalent interactions, frontier molecular orbitals, and transition density matrix analysis of all studied molecules were executed to validate the optoelectronic properties of these molecules. Improved charge mobilities and dipole moments were observed, as newly designed molecules possessed lower internal reorganization energies. The open circuit voltage (Voc) of W4, W5, W6, and W7 among newly designed molecules was improved as compared to the reference molecule. These results elaborate on the superiority of these novel-designed molecules over the pre-existing (RW) molecule as potential blocks for better organic solar cell applications.

A computational insight into enhancement of photovoltaic properties of non-fullerene acceptors by end-group modulations in the structural framework of INPIC molecule.

Improving the open circuit voltage is a major challenge for enhancing the overall efficiency of organic solar cells. Current work has concentrated on improving open-circuit voltage by designing new molecular frameworks from an INPIC molecule having a conjugated fused core. We modulated the structure by changing the terminal groups of the reference molecule (INPIC) with seven strong electron-withdrawing units. We investigated various optoelectronic attributes, charge transfer, and photovoltaic and geometrical parameters by compiling the B3LYP/6-31G(d,p) functional of the DFT approach. The optical absorption for modulated molecules ranges from 748.51 nm to 845.96 nm while showing higher oscillation strength than INPIC. At the same time, their impressive charge transport is attributed to their smaller excitation and exciton binding energy, higher electron/hole mobility, narrower band gap, and a more than 99 % intramolecular charge transfer. The larger dipole moments help in the dense interaction of acceptors with employed donor J61 which, in turn, improves charge transfer at the donor-acceptor interface. One of the triumphs that are difficult to get in organic molecules is success in achieving a higher open circuit voltage (VOC). Our conceptualized molecular frameworks of acceptors are featured with a notable VOC improvement in the range of 1.84-2.05 eV. Thus, the results of the current investigation pave the root for architecting the acceptor molecules with impressive optoelectrical properties that may be capable of providing high photovoltaic output. Thus these acceptors can be utilized for the development of advanced organic solar cells in future.

End-capped engineering of Quinoxaline core-based non-fullerene acceptor materials with improved power conversion efficiency.

Improving the light-harvesting efficiency and boosting open circuit voltage are crucial challenges for enhancing the efficiency of organic solar cells. This work introduces seven new molecules (SA1-SA7) to upgrade the optoelectronic and photovoltaic properties of Q-C-F molecule-based solar cells. All recently designed molecules have the same alkyl-substituted Quinoxaline core and CPDT donor but vary in the end-capped acceptor subunits. All the investigated molecules have revealed superior properties than the model (R) by having absorbance ranging from 681 nm to 782 nm in the gaseous medium while 726 nm-861 nm in chloroform solvent, with the lowest band gap ranging from 1.91 to 2.19 eV SA1 molecule demonstrated the highest λmax (861 nm) in chloroform solvent and the lowest band gap (1.91 eV). SA2 molecule has manifested highest dipole moment (4.5089 D), lower exciton binding energy in gaseous (0.33 eV) and chloroform solvent (0.47 eV), and lower charge mobility of hole (0.0077693) and electron (0.0042470). At the same time, SA7 showed the highest open circuit voltage (1.56 eV) and fill factor (0.9166) due to solid electron-pulling acceptor moieties. From these supportive outcomes, it is inferred that our computationally investigated molecules may be promising candidates to be used in advanced versions of OSCs in the upcoming period.

Exploring the Electronic, Optical, and Charge Transfer Properties of A-D-A-Type IDTV-ThIC-Based Molecules To Enhance Photovoltaic Performance of Organic Solar Cells.

Improving the charge mobility and optoelectronic properties of indacenodithiophene-based small molecule acceptors is a key challenge to improving overall efficiency. In this current research, seven newly designed molecules (DT1-DT7) comprising the indacenodithiophene-based core are presented to tune energy levels, enhance charge mobility, and improve the photovoltaic performance of IDTV-ThIC molecules via density functional theory. All the molecules were designed by end-capped modification by substituting terminal acceptors of IDTV-ThIC with strong electron-withdrawing moieties. Among all the examined structures, DT1 has proved itself a superior molecule in multiple aspects, including higher λmax in chloroform (787 nm) and gaseous phase (727 nm), narrow band gap (2.16 eV), higher electron affinity (3.31 eV), least excitation energy (1.57 eV), and improved charge mobility due to low reorganization energy and higher excited state lifetime (2.37 ns) when compared to the reference (IDTV-ThIC) and other molecules. DT5 also showed remarkable improvement in different parameters, such as the lowest exciton binding energy (0.41 eV), leading to easier charge moveability. The improved open-circuit voltage of DT4 and DT5 makes them proficient molecules exhibiting the charge transfer phenomenon. The enlightened outcomes of these molecules can pave a new route to develop efficient organic solar cell devices using these molecules, especially DT1, DT4, and DT5.

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties.

In the current study, six nonfullerene small acceptor molecules were designed by end-group modification of terminal acceptors. Density functional theory calculations of all designed molecules were performed, and optoelectronic properties were computed by employing different functionals. Every constructed molecule has a significant bathochromic shift in the maximum absorption value (λmax) except AM6. AM1-AM4 molecules represented a narrow band gap (Eg) and low excitation energy values. The AM1-AM4 and AM6 molecules have higher electron mobility. Comparing AM2 to the reference molecule reveals that AM2 has higher hole mobilities. Compared to the reference molecule, all compounds have excellent light harvesting efficiency values compared to AM1 and AM2. The natural transition orbital investigation showed that AM5 and AM6 had significant electronic transitions. The open-circuit voltage (Voc) values of the computed molecules were calculated by combining the designed acceptor molecules with PTB7-Th. In light of the findings, it is concluded that the designed molecules can be further developed for organic solar cells (OSCs) with superior photovoltaic abilities.

Approach toward Low Energy Loss in Symmetrical Nonfullerene Acceptor Molecules Inspired by Insertion of Different π-Spacers for Developing Efficient Organic Solar Cells.

In this quantum approach, by adding bridge/π-spacer fragments between the donor and acceptor parts of a newly constructed DF-PCIC (A-D-A type) molecule, it is the aim to improve the photovoltaic characteristics of organic solar cells (OSCs). After π-spacer insertion into the reference molecule (DF-R), six new molecules (DF-M1 to DF-M6) were designed. The optoelectronic attributes of newly inspected molecules were theoretically calculated using MPW1PW91/6-31G(d,p) level of theory. All newly proposed molecules possessed a lower band gap (Eg), a higher value of absorption, lower reorganization energy, greater dipole moment, and lower energies of excitations than the DF-R molecule. The frontier molecular orbital study proclaimed that the DF-M1 molecule has the lowest band gap of 1.62 eV in comparison to the 2.41 eV value of DF-R. Absorption properties represented that DF-M1 and DF-M2 molecules show the highest absorption values of up to 1006 and 1004 nm, respectively, in the near-infrared region. Regarding the reorganization energy, DF-M2 has the lowest value of λe (0.0683896 eV) and the lowest value of λh (0.1566471 eV). DF-M2 and DF-M5 manifested greater dipole moments with the values of 5.514665 and 7.143434 D, respectively. The open circuit voltage (VOC) of all the acceptors was calculated with J61, a donor complex. DF-M4 and DF-M6 molecules showed higher values of VOC and fill factor than the DF-R molecule. Based on the given results, it was supposed that all the newly presented molecules might prove themselves to be better than the reference and thus might be of great interest to experimentalists. Thus, they are suggested to be used to develop proficient OSC devices with improved photovoltaic prospects in the near future.

Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high VOC and improved charge mobility towards enhanced photovoltaic applications.

The problem of low efficiency of organic solar cells can be solved by improving the charge mobility and open circuit voltage of these cells. The current research aims to present the role of π-linkers, having extended conjugation, between the donor and acceptor moieties of indacenodithiophene core-based A-π-D-π-A type SJ-IC molecule to improve the photovoltaic performance of pre-existing SJ-IC. Several crucial photovoltaic parameters of SJ-IC and seven newly proposed molecules were studied using density functional theory. Surprisingly, this theoretical framework manifested that the tailoring of SJ-IC by replacing its π-linker with linkers having extended π-conjugation gives a redshift in maximum absorption coefficient in the range of 731.69-1112.86 nm in a solvent. In addition, newly designed molecules exhibited significantly narrower bandgaps (ranging from 1.33 eV to 1.93 eV) than SJ-IC having a bandgap of 2.01 eV. Similarly, newly designed molecules show significantly less excitation energy in gaseous and solvent phases than SJ-IC. Furthermore, the reorganization energies of DL1-DL7 are much lower than that of SJ-IC, indicating high charge mobility in these molecules. DL6 and DL7 have shown considerably improved open circuit voltage (VOC), reaching 1.49 eV and 1.48 eV, respectively. Thus, the modification strategy employed herein has been fruitful with productive effects, including better tuning of the energy levels, lower bandgaps, broader absorption, improved charge mobility, and increased VOC. Based on these results, it can be suggested that these newly presented molecules can be considered for practical applications in the future.

A DFT study for improving the photovoltaic performance of organic solar cells by designing symmetric non-fullerene acceptors by quantum chemical modification on pre-existed LC81 molecule.

Minimizing the energy loss and improving the open circuit voltage of organic solar cells is still a primary concern for scientists working in this field. With the aim to enhance the photovoltaic performance of organic solar cells by minimizing energy loss and improving open circuit voltage, seven new acceptor molecules (LC1-LC7) are presented in this work. These molecules are designed by modifying the terminal acceptors of pre-existed "LC81" molecule based on an indacinodithiophene (IDT) fused core. The end-group modification approach is very fruitful in ameliorating the efficacy and optoelectric behavior of OSCs. The newly developed molecules presented remarkable improvements in performance-related parameters and optoelectronic properties. Among all designed molecules, LC7 exhibited the highest absorption maxima (λmax = 869 nm) with the lowest band-gap (1.79 eV), lowest excitation energy (Ex = 1.42 eV), lowest binding energy, and highest excited state lifetime (0.41 ns). The newly designed molecules LC2, LC3, and LC4 exhibited remarkably improved Voc that was 1.84 eV, 1.82 eV, and 1.79 eV accordingly, compared to the LC81 molecule with Voc of 1.74 eV LC2 molecule showed significant improvement in fill factor compared to the previously presented LC81 molecule. LC2, LC6, and LC7 showed a remarkable reduction in energy loss by showing Eloss values of 0.26 eV, 0.18 eV, and 0.25 eV than LC81 molecule (0.37 eV). These findings validate the supremacy of these developed molecules (especially LC2) as potential components of future OSCs.

Exploration of charge transfer analysis and photovoltaics properties of A-D-A type non-fullerene phenazine based molecules to enhance the organic solar cell properties.

To intensify the photovoltaic properties of organic solar cells, density functional theory (DFT) based computational techniques were implemented on six non-fullerene A-D-A type small molecules (N1-N6) modified from reference molecule (R) which consists of phenazine fused with 1,4- Dimethyl-4H-3,7-dithia-4-aza- cyclopenta [α] pentalene on both sides with one of its phenyl rings acting as the central donor unit, further attached with 2-(5,6-Difluoro-2-methylene-3-oxo-indan-1-ylidene)-malononitrile acceptor groups at terminal sites. All proposed compounds have a phenazine base modified with a variety of substituents at the terminals. Transition density matrix, density of states, frontier molecular orbitals, intramolecular charge transfer abilities and optoelectronic properties of these compounds were investigated using B3LYP/6-31G (d, p) and B3LYP/6-31G++ (d,p) level of theory. All six designed compounds exhibited a bathochromic sift in their λmax as compared to the R molecule. All designed molecules also have reduced band gap and smaller excitation energy than R. Among all, N6 exhibited highest λmax and lowest bandgap as compared to reference molecule indicating its promising photovoltaic properties. Decreased hole and electron reorganization energy in several of the suggested compounds is indicative of greater charge mobility in them. PTB7-Th donor was employed to calculate open circuit voltage of all investigated molecules. N1-N5 molecules had improved optoelectronic properties, significant probable power conversion efficiency as evident from their absorption aspects, high values of Voc, and fill factor, compared to R molecule. Designed A-D-A type NF based molecules make OSCs ideal for use in wearable devices, building-integrated photovoltaics and smart fabrics.

Amplifying the photovoltaic properties of phenylene dithiophene core based non-fused ring by engineering the terminal acceptors modification to enhance the efficiency of organic solar cells.

In this study, a series of eight non-fused rings-based semiconducting acceptors (AR1-AR8) were computationally developed by making modifications to the parent molecule (PTICO). In this study, a DFT analysis was conducted at an accurately chosen level of theory to gather a comprehensive inventory of the optoelectronic characteristics of AR1-AR8 and PTICO. The findings indicate that all recently developed molecules exhibit a bathochromic shift in their maximum UV-visible absorbance (λmax) with a smaller band gap (Eg). AR1 has demonstrated the most significant red shift in UV-visible absorbance and possesses the smallest Eg when compared to other recently developed acceptors. AR2 acceptor has shown the best results both as electron and hole-transporting materials owing to its smallest value of reorganization energy for electrons and holes. J61 donor was engaged to calculate the open-circuit voltage (VOC) and the highest VOC with maximum FF % value was observed in AR4. The investigation of charge transfer was also conducted utilizing J61 in conjunction with the AR4 acceptor. Natural transition orbitals (NTO) have also been inspected to recognize the percentage electron transport contribution (% ETC) from the ground state to the first excites state (S0 to S1). The findings of this research suggest that the modified acceptors exhibit potential for practical implementation in the development of organic solar cells that possess improved photovoltaic performance.

End-cap modeling on the thienyl-substituted benzodithiophene trimer-based donor molecule for achieving higher photovoltaic performance.

Despite the substantial advancements in organic solar cells (OSCs), the best devices still have quite low efficiencies due to less focus on donor molecules. With the intention to present efficient donor materials, seven small donor molecules (T1-T7) were devised from DRTB-T molecule by using end-capped modeling. Newly designed molecules exhibited remarkable improved optoelectronic properties such as less band gap (from 2.00 to 2.23 eV) than DRTB-T having band gap of 2.57 eV. Similarly, a significant improvement in λmax values was noticed in designed molecules in gaseous medium (666 nm-738 nm) and solvent medium (691 nm-776 nm) than DRTB-T having λmax values at 568 nm and 588 nm in gas and solvent phase respectively. Among all molecules, T1 and T3 exhibited significant improvement in optoelectronic properties such as narrow band gap, lower excitation energy, higher λmax values and lower electron reorganization energy as compared to pre-existed DRTB-T molecule. The better functional ability of T1-T7 is also suggested by an improvement in open circuit voltage (Voc) of designed structures (1.62 eV-1.77 eV) as compared to R (1.49 eV) when PC61BM is used as an acceptor. So, all our newly derived donors can be employed in the active layer of organic solar cells to manufacture efficient OSCs.

A DFT approach for finding therapeutic potential of graphyne as a nanocarrier in the doxorubicin drug delivery to treat cancer.

In the present work, the drug-loading efficacy of graphyne (GYN) for doxorubicin (DOX) drug is investigated for the first time by using density functional theory (DFT). Doxorubicin drug is effective in the cure of numerous types of cancer including bone cancer, gastric, thyroid, bladder, ovarian, breast, and soft tissue cancer. Doxorubicin drug prevents the cell division process by intercalating in the double-helix of DNA and stopping its replication. The optimized, geometrical, energetic, and excited-state characteristics of graphyne (GYN), doxorubicin drug (DOX), and doxorubicin-graphyne complex (DOX@GYN complex) are calculated to see how effective it is as a carrier. The DOX drug interacted with GYN with an adsorption-energy of -1.57 eV (gas-phase). The interaction of GYN with DOX drug is investigated using NCI (non-covalent interaction) analysis. The findings of this analysis showed that the DOX@GYN complex has weak forces of interaction. Charge transfer from doxorubicin drug to GYN during DOX@GYN complex formation is described by charge-decomposition analysis and HOMO-LUMO analysis. The increased dipole-moment (8.41 D) of the DOX@GYN in contrast with therapeutic agent DOX and GYN indicated that the drug will move easily in the biochemical system. Furthermore, the photo-induced electron-transfer process is explored for excited states, and it reveals that upon interaction, fluorescence-quenching will occur in the complex DOX@GYN. In addition, the influence of the positive and negative charge states on the GYN and DOX@GYN is also considered. Overall, the findings indicated that the GYN could be exploited as an effective drug-transporter for the delivery of doxorubicin drug. Investigators will be inspired to look at another 2D nanomaterials for drug transport applications as a result of this theoretical work.

Synergistic modification of end groups in Quinoxaline fused core-based acceptor molecule to enhance its photovoltaic characteristics for superior organic solar cells.

The competence of organic solar cells (OSCs) could be enhanced by improving the light absorption capabilities as well as the open-circuit voltage (Voc) of utilized molecules. To upgrade overall functionality of OSCs, seven new molecules were designed in this work using an end-cap alteration technique on Quinoxaline fused core-based non-fullerene acceptor (Qx-2) molecule. This technique is known to be quite advantageous in terms of improvement of the effectiveness and optoelectrical behavior of various OSCs. Critical parameters like the absorption maximum, frontier molecular orbitals, excitation energy, exciton binding energy, Voc, and fill factor of molecules were considered for the molecules thus designed. All newly designed molecules showed outstanding improvement in optoelectronic as well as performance-related properties. Out of all scrutinized molecules, Q1 exhibited highest wavelength of absorption peak (λmax = 779 nm) with the reduced band gap (1.90 eV), least excitation energy (Ex = 1.59 eV), along with the highest dipole moment (17.982950 D). Additionally, the newly designed compounds Q4, Q5, and Q6 exhibited significantly improved Vocs that were 1.55, 1.47, and 1.50 eV accordingly, as compared to the 1.37 eV of Qx-2 molecule. These molecules also showed remarkable improvement in fill factor attributed to direct correspondence of Voc with it. Inclusively, these results support the superiority of these newly developed molecules as prospective constituents of upgraded OSCs.

Quantum Chemical Approach of Hexaammine (NH3)6 complexant with alkali and alkaline earth metals for their potential use as NLO materials.

In this study, nine new electron rich compounds are presented, and their electronic, geometrical, and nonlinear optical (NLO) characteristics have been investigated by using the Density functional theory. The basic design principle of these compounds is placing alkaline earth metal (AEM) inside and alkali metal (AM) outside the hexaammine complexant. The properties of nine newly designed compounds are contrasted with the reference molecule (Hexaammine). The effect of this doping on Hexaamine complexant is explored by different analyses such as electron density distribution map (EDDM), frontier molecular orbitals (FMOs), density of states (DOS) absorption maximum (λmax), hyperpolarizabilities, dipole moment, transition density matrix (TDM). Non-covalent interaction (NCI) study assisted with isosurfaces has been accomplished to explore the vibrational frequencies and types of synergy. The doping of hexaammine complexant with AM and AEM significantly improved its characteristics by reducing values of HOMO-LUMO energy gaps from 10.7eV to 3.15eV compared to 10.7 eV of hexaammine. The polarizability and hyperpolarizability (αo and ßo) values inquisitively increase from 72 to 919 au and 4.31 × 10-31 to 2.00 × 10-27esu respectively. The higher values of hyperpolarizability in comparison to hexaammine (taken as a reference molecule) are credited to the presence of additional electrons. The absorption profile of the newly designed molecules clearly illustrates that they are highly accompanied by higher λmax showing maximum absorbance in red and far-red regions ranging from 654.07 nm to 783.94 nm. These newly designed compounds have superior outcomes having effectiveness for using them as proficient NLO materials and have a gateway for advanced investigation of more stable and highly progressive NLO materials.

Designing of Thiophene [3, 2-b] Pyrrole Ring-Based NFAs for High-Performance Electron Transport Materials: A DFT Study.

Among the blended components of a photoactive layer in organic photovoltaic (OPV) cells, the acceptor is of high importance. This importance is attributed to its increased ability to withdraw electrons toward itself for their effective transport toward the respective electrode. In this research work, seven new non-fullerene acceptors were designed for their possible utilization in the OPVs. These molecules were designed through side-chain engineering of the PTBTP-4F molecule, with its fused pyrrole ring-based donor core and different strongly electron-withdrawing acceptors. To elucidate their effectiveness, the band gaps, absorption characteristics, chemical reactivity indices, and photovoltaic parameters of all of the architecture molecules were compared with the reference. Through various computational software, transition density matrices, graphs of absorption, and density of states were also plotted for these molecules. From some chemical reactivity indices and electron mobility values, it was proposed that our newly designed molecules could be better electron-transporting materials than the reference. Among all, TP1, due to its most stabilized frontier molecular orbitals, lowest band gap and excitation energies, highest absorption maxima in both the solvent and gas medium, least hardness, highest ionization potential, superior electron affinity, lowest electron reorganization energy, as well as highest rate constant of charge hopping, seemed to be the best molecule in terms of its electron-withdrawing abilities in the photoactive layer blend. In addition, in terms of all of the photovoltaic parameters, TP4-TP7 was perceived to be better suited in comparison to TPR. Thus, all our suggested molecules could act as superior acceptors to TPR.

Designing Y-shaped two-dimensional (2D) polymer-based donor materials with addition of end group acceptors for organic and perovskite solar cells.

CONTEXT: For the advancement in fields of organic and perovskite solar cells, various techniques of structural alterations are being employed on previously reported chromophores. This way, molecules with all the properties desired for better performance of solar cells can be achieved. In this regard, theoretical modeling of chromophores has gained quite an interest due to its ability to save time, resources, and money. Herein, five new Y-shaped donor materials were theoretically engineered by adding electron-withdrawing acceptors on reported 2DP molecule. The results explored that, in comparison to 2DP, the produced molecules showed red shift in the absorption peaks, smaller bandgaps and binding energies, lower excitation potential, and greater dipole moment and were also highly reactive. When paired with PC61BM, proposed compounds exhibited higher estimated power conversion efficiencies and open-circuit voltage in contrast to 2DP. Individually, 2DP1 possessed the largest conductivity of electrons and the maximum mobility of holes, due to its computed lowest reorganization energies. The results illustrate the viability of the proposed procedure, opening doors for the manufacturing of required solar cells with enhanced photovoltaic properties. METHODS: Precisely, a DFT and TD-DFT analysis on 2DP and all of the proposed molecules was conducted, using the functional MPW1PW91 at 6-31G (d,p) basis set to examine their optoelectronic aspects; additionally, the solvent state computations were studied with a TD-SCF simulation. For all these simulations, Gaussian 09 and GaussView 5.0 were employed. Moreover, the Origin 6.0 software, Multiwfn 3.8 software, and PyMOlyze 1.1 software were utilized for the visual depiction of the graphs of absorption, TDM, and DOS, respectively, of the studied molecules. A number of crucial aspects such as FMOs, bandgaps, light-harvesting efficiency, electrostatic potential, dipole moment, ionization potential, open-circuit voltage, fill factor, binding energy, interaction coefficient, chemical hardness-softness, and electrophilicity index were also investigated for the studied molecules.

Theoretical framework for achieving high V oc in non-fused non-fullerene terthiophene-based end-capped modified derivatives for potential applications in organic photovoltaics.

Non-fused ring-based OSCs are an excellent choice, which is attributed to their low cost and flexibility in applications. However, developing efficient and stable non-fused ring-based OSCs is still a big challenge. In this work, with the intent to increase V oc for enhanced performance, seven new molecules derived from a pre-existing A-D-A type A3T-5 molecule are proposed. Different important optical, electronic and efficiency-related attributes of molecules are studied using the DFT approach. It is discovered that newly devised molecules possess the optimum features required to construct proficient OSCs. They possess a small band gap ranging from 2.22-2.29 eV and planar geometries. Six of seven newly proposed molecules have less excitation energy, a higher absorption coefficient and higher dipole moment than A3T-5 in both gaseous and solvent phases. The A3T-7 molecule exhibited the maximum improvement in optoelectronic properties showing the highest λ max at 697 nm and the lowest E x of 1.77 eV. The proposed molecules have lower ionization potential values, reorganization energies of electrons and interaction coefficients than the A3T-5 molecule. The V oc of six newly developed molecules is higher (V oc ranging from 1.46-1.72 eV) than that of A3T-5 (V oc = 1.55 eV). Similarly, almost all the proposed molecules except W6 exhibited improvement in fill factor compared to the A3T-5 reference. This remarkable improvement in efficiency-associated parameters (V oc and FF) proves that these molecules can be successfully used as an advanced version of terthiophene-based OSCs in the future.

Controlled supramolecular interactions for targeted release of Amiodarone drug through Graphyne to treat cardiovascular diseases: An in silico study.

In the current study, the drug loading ability of graphyne (GY) for the amiodarone (AMD) drug is investigated for the first time. The efficacy of GY as a carrier for amiodarone (a cardiovascular drug) is evaluated by calculating its electronic, energetic, optimized, and excited state properties with help of the density functional theory (DFT). The AMD drug interacted with the GY molecule with an adsorption energy of about -0.19 eV (gas-phase) and -1.92 eV (aqueous phase), suggesting that the AMD@GY complex is stable in water-phase. The HOMO (highest-occupied molecular-orbital) of the AMD@GY complex is concentrated on the AMD drug while the LUMO (lowest-unoccupied molecular-orbital) is centralized on GY with absolute charge separation, indicating charge transfer will occur between AMD and GY. The charge-transfer process is further studied with the aid of charge-decomposition analysis (CDA). The non-covalent interaction analysis (NCI) exposed that non-covalent forces exist between the GY carrier and AMD drug. These non-covalent forces between AMD drug and GY carrier play a significant role in drug unloading at the targeted or diseased site. Likewise, the calculations at excited-state, charge-state (+1 and -1) influence on GY and AMD@GY complex structures, and photo-induced electron transfer analysis (PET) are also studied for the graphyne-based drug-delivery system. According to PET and electron-hole analysis, fluorescence-quenching will occur upon interaction. Overall, it is concluded that graphyne can be exploited as a drug carrier for amiodarone drug delivery. Researchers will be fascinated to look at alternative 2D nanomaterials for drug delivery applications as a result of this theoretical work.