Boronate esters are a class of compounds containing a boron atom bonded to two oxygen atoms in an ester group, often being used as precursors in the synthesis of other materials. The characterization of the structure and properties of esters is usually carried out by UV-visible, infrared, and nuclear magnetic resonance (NMR) spectroscopic techniques. With the aim to better understand our experimental data, in this article, the density functional theory (DFT) is used to analyze the UV-visible and infrared spectra, as well as the isotropic shielding and chemical shifts of the hydrogen atoms 1H, carbon 13C and boron 11B in the compound 4-(4,4,5,5-tetramethyl-1,3,2-dioxoborolan-2-yl)benzaldehyde. Furthermore, this study considers the change in its electronic and spectroscopic properties of this particular ester, when its boron atom is coordinated with a fluoride anion. The calculations were carried out using the LSDA and B3LYP functionals in Gaussian-16, and PBE in CASTEP. The results show that the B3LYP functional gives the best approximation to the experimental data. The formation of a coordinated covalent B-F bond highlights the remarkable sensitivity of the NMR chemical shifts of carbon, oxygen, and boron atoms and their surroundings. Furthermore, this bond also highlights the changes in the electron transitions bands n â π* and π â π* during the absorption and emission of a photon in the UV-vis, and in the stretching bands of the C=C bonds, and bending of BO2 in the infrared spectrum. This study not only contributes to the understanding of the properties of boronate esters but also provides important information on the interactions and responses optoelectronic of the compound when is bonded to a fluorine atom.
Benzaldehydes , Benzaldehydes/chemistry , Magnetic Resonance Spectroscopy , Density Functional Theory , Fluorine/chemistry , Boron/chemistry , Models, Molecular , Esters/chemistry , Spectrophotometry, Infrared , Molecular Structure , Ions/chemistry
In this theoretical investigation, we delve into the significant effects of donor impurity position within core/shell quantum dot structures: type I (CdTe/ZnS) and type II (CdTe/CdS). The donor impurity's precise location within both the core and the shell regions is explored to unveil its profound influence on the electronic properties of these nanostructures. Our study investigates the diamagnetic susceptibility and binding energy of the donor impurity while considering the presence of an external magnetic field. Moreover, the lattice mismatch-induced strain between the core and shell materials is carefully examined as it profoundly influences the electronic structure of the quantum dot system. Through detailed calculations, we analyze the strain effects on the conduction and valence bands, as well as the electron and hole energy spectrum within the core/shell quantum dots. The results highlight the significance of donor impurity position as a key factor in shaping the behaviors of impurity binding energy and diamagnetic susceptibility. Furthermore, our findings shed light on the potential for tuning the electronic properties of core/shell quantum dots through precise impurity positioning and strain engineering.
Using first-principle calculations, we investigate the impact of strain on the electronic structures and effective masses of Janus WSTe and MoSTe monolayers. The calculations were performed using the QUANTUM-ESPRESSO package, employing the PBE and HSE06 functionals. Our results demonstrate that strain fundamentally changes the electronic structures of the Janus WSTe and MoSTe monolayers. We observe that deformation causes a shift in the maxima and minima of the valence and conduction bands, respectively. We find that the effective electrons and hole masses of MoSTe and WSTe can be changed by deformation. In addition, the strain's effect on carrier mobility is also investigated in this work via the deformation potential theory.
In this work, the effect of biosilica concentration and two different mixing methods with Portland cement on the compressive strength of cement-based mortars were investigated. The following values of the biosilica concentration of cement weight were investigatedÖ 2.5, 5, 7.5, and 10 wt.%. The mortar was prepared using the following two biosilica mixing methods: First, biosilica was mixed with cement and appropriate samples were prepared. For the other mixing method, samples were prepared by dissolving biosilica in water using a magnetic stirrer. Compressive tests were carried out on an automatic compression machine with a loading rate of 2.4 kN/s at the age of 7 and 28 days. It is shown that, for all cases, the compressive strength has the maximum value of 10% biosilica concentration. In particular, in the case of the first mixing method, the compressive strength of the specimen over 7 days of curing increased by 30.5%, and by 36.5% for a curing period of 28 days. In the case of the second mixing method, the compressive strength of the specimen over 7 days of curing increased by 23.4%, and by 47.3% for a curing period of 28 days. Additionally, using the first and second mixing methods, the water absorption parameters were reduced by 22% and 34%, respectively. Finally, it is worth noting that the obtained results were intend to provide valuable insights into optimizing biosilica incorporation in cement mortar. With the aim of contributing to the advancement of construction materials, this research delves into the intriguing application of biosilica in cement mortar, emphasizing the significant impact of mixing techniques on the resultant compressive strength.
In this work, we present a theoretical study on the use of Cu2ZnSn(S,Se)4 quantum wells in Cu2ZnSnS4 solar cells to enhance device efficiency. The role of different well thickness, number, and S/(S + Se) composition values is evaluated. The physical mechanisms governing the optoelectronic parameters are analyzed. The behavior of solar cells based on Cu2ZnSn(S,Se)4 without quantum wells is also considered for comparison. Cu2ZnSn(S,Se)4 quantum wells with a thickness lower than 50 nm present the formation of discretized eigenstates which play a fundamental role in absorption and recombination processes. Results show that well thickness plays a more important role than well number. We found that the use of wells with thicknesses higher than 20 nm allow for better efficiencies than those obtained for a device without nanostructures. A record efficiency of 37.5% is achieved when 36 wells with a width of 50 nm are used, considering an S/(S + Se) well compositional ratio of 0.25.
This work analyzes the magnetic configurations of cylindrical nanowires with a bulk Dzyaloshinskii-Moriya interaction and easy-plane anisotropy. We show that this system allows the nucleation of a metastable toron chain even when no out-of-plane anisotropy exists in the nanowire's top and bottom surfaces, as usually required. The number of nucleated torons depends on the nanowire length and the strength of an external magnetic field applied to the system. The size of each toron depends on the fundamental magnetic interactions and can be controlled by external stimuli, allowing the use of these magnetic textures as information carriers or nano-oscillator elements. Our results evidence that the topology and structure of the torons yield a wide variety of behaviors, revealing the complex nature of these topological textures, which should present an exciting interaction dynamic, depending on the initial conditions.
The use of computational methods that allow us to perform characterization on new compounds is not a novelty; nevertheless, the degree of complexity of the structures makes their study more challenging since new techniques and methods are required to adjust to the new structural model. The case of nuclear magnetic resonance characterization of boronate esters is fascinating because of its widespread use in materials science. In this paper, we use density functional theory to characterize the structure of the compound 1-[5-(4,5-Dimethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]ethanonea by means of nuclear magnetic resonance. We studied the compound in its solid form with the PBE-GGA and PBEsol-GGA functionals, with a set of plane wave functions and an augmented wave projector, which included gauge in CASTEP and its molecular structure with the B3LYP functional using the package Gaussian 09. In addition, we performed the optimization and calculation of the chemical shifts and isotropic nuclear magnetic resonance shielding of 1H, 13C, and 11B. Finally, we analyzed and compared the theoretical results with experimental diffractometric data observing a good approximation.
This study investigates the effect of quantum size and an external magnetic field on the optoelectronic properties of a cylindrical AlxGa1-xAs/GaAs-based core/shell nanowire. We used the one-band effective mass model to describe the Hamiltonian of an interacting electron-donor impurity system and employed two numerical methods to calculate the ground state energies: the variational and finite element methods. With the finite confinement barrier at the interface between the core and the shell, the cylindrical symmetry of the system revealed proper transcendental equations, leading to the concept of the threshold core radius. Our results show that the optoelectronic properties of the structure strongly depend on core/shell sizes and the strength of the external magnetic field. We found that the maximum probability of finding the electron occurs in either the core or the shell region, depending on the value of the threshold core radius. This threshold radius separates two regions where physical behaviors undergo changes and the applied magnetic field acts as an additional confinement.
A numerical simulation is a valuable tool since it allows the optimization of both time and the cost of experimental processes for time optimization and the cost of experimental processes. In addition, it will enable the interpretation of developed measurements in complex structures, the design and optimization of solar cells, and the prediction of the optimal parameters that contribute to manufacturing a device with the best performance. In this sense, a detailed simulation study was carried out in this work by the Solar Cell Capacitance Simulator (SCAPS). In particular, we evaluate the influence of absorber and buffer thickness, absorber defect density, work function in back contact, Rs, Rsh, and carrier concentration on a CdTe/CdS cell to maximize its performance. Furthermore, the incorporation effect of ZnO:Al (TCO) and CuSCN (HTL) nanolayers was studied for the first time. As a result, the efficiency of the solar cell was maximized from 16.04% to 17.74% by increasing the Jsc and Voc. This work will play an essential role in enhancing the performance of CdTe-based devices with the best performance.
Amorphous microwires have attracted substantial attention in the past decade because of their useful technological applications. Their bistable magnetic response is determined by positive or negative magnetostriction, respectively. First-order reversal curves (FORC) are a powerful tool for analyzing the magnetization reversal processes of many-body ferromagnetic systems that are essential for a deeper understanding of those applications. After theoretical considerations about magnetostatic interactions among microwires, this work introduces a systematic experimental study and analysis of the FORC diagrams for magnetostrictive microwires exhibiting an individually bistable hysteresis loop, from a single microwire to sets of an increasing number of coupled microwires, the latter considered as an intermediate case to the standard many-body problem. We performed the study for sets of quasi-identical and different hysteretic microwires where we obtained the coercivity Hc and interaction Hu fields. In the cases with relevant magnetostatic interactions, FORC analysis supplies deeper information than standard hysteresis loops since the intrinsic fluctuations of the switching field generate a complex response. For sets of microwires with very different coercivity, the coercivity distributions of the individual microwires characterize the FORC diagram.
A unified model for the analysis of two-dimensional Brinkman-Bénard/Rayleigh-Bénard/ Darcy-Bénard convection in cylindrical and rectangular enclosures (CE/RE) saturated by a Newtonian liquid is presented by adopting the local thermal non-equilibrium (LTNE) model for the heat transfer between fluid and solid phases. The actual thermophysical properties of water and porous media are used. The range of permissible values for all the parameters is calculated and used in the analysis. The result of the local thermal equilibrium (LTE) model is obtained as a particular case of the LTNE model through the use of asymptotic analyses. The critical value of the Rayleigh number at which the entropy generates in the system is reported in the study. The analytical expression for the number of Bénard cells formed in the system at the onset of convection as a function of the aspect ratio, So, and parameters appearing in the problem is obtained. For a given value of So it was found that in comparison with the case of LTE, more number of cells manifest in the case of LTNE. Likewise, smaller cells form in the DBC problem when compared with the corresponding problem of BBC. In the case of RBC, fewer cells form when compared to that in the case of BBC and DBC. The above findings are true in both CE and RE. In other words, the presence of a porous medium results in the production of less entropy in the system, or a more significant number of cells represents the case of less entropy production in the system. For small and finite So, the appearance of the first cell differs in the CE and RE problems.
The kesterite Cu2ZnGeS4 (CZGS) has recently gained significant interest in the scientific community. In this work, we investigated the thermodynamic and thermoelectric properties of CZGS by employing the first-principals calculation in association with the quasi-harmonic approximation, Boltzmann transport theory, deformation potential theory, and slack model. We obtained a bandgap of 2.05 eV and high carrier mobility. We found that CZGS exhibits adequate thermoelectric properties as a promising material for thermoelectric applications. The calculated Seebeck coefficient at room temperature is 149 µV·K-1. We also determined the thermal and electrical conductivity, the power factor, and the figure of merit. In addition, the thermodynamic properties such as Debye temperature, entropy, and constant volume heat capacity are estimated. According to our results, it is concluded that the Slack model fails to provide correct values for lattice thermal conductivity in this material.
Sulfides , Thermodynamics
Using numerical simulations, we studied the dynamics of two skyrmions nucleated in a double-disk structure. Depending on the geometry and the electric current, different regimes for the dynamical behavior of the skyrmions were obtained. Our results evidence that there are four main dynamic regimes depending on the geometry and current: stagnation points, oscillatory motion, and two types of skyrmion annihilation: partial and total. Our findings are explained as a result of the different forces that skyrmions are subject to and are shown in a state diagram of the dynamical states that allow an adequate understanding of the associate phenomena.
The present article describes the unsteady flow of a couple stress via a ternary hybrid nanofluid on a stretching surface with porous media. The nanofluid exhibits important properties for increasing heat transmission, and it is widely used in manufacturing and industrial applications. The basic similarity equations have been discovered to accommodate both stretching/shrinking surfaces. Ternary hybrid nanofluid is a colloidal combination of three types of microspheres: Al2O3, single wall carbon nanotubes, and graphene. For investigating spherical, cylindrical, and platelet nanoparticles, the governing partial differential equations are converted into ordinary differential equations, expending appropriate transformations. The analytical solution can then be carried out using various forms of nanoparticles, such as spherical, cylindrical, and platelet, to obtain the solution domain. Heat transfer is used in an electrically conducting fluid and also including thermal radiation, as calculated with the Biot number. The focus of the present effort is the evaluation of the flow of ternary hybrid nanofluid over a porous media via thermal radiation, with couple stress, using an analytical process. For various physical parameters, the velocity and temperature conditions are shown graphically.
In this work, we present an analysis of skyrmion dynamics considering Dzyaloshinskii-Moriya interactions in an STNO device with a double-disk geometry. Three regimes were observed as a function of geometric parameters and the electric current density: (i) the skyrmion is annihilating at the system's border; (ii) the skyrmion moves in a non-circular trajectory alternating its position between the two disks, and (iii) the skyrmion only rotates inside a one-disk subsystem. For the annihilation state, we found that the transient time decays within a stretched exponential law as a function of the electric current. Our results show a 2D state diagram that can guide new experimental work in order to obtain these specific behaviors for new applications based on skyrmion dynamics.
Nanoflakes ultra-thin quantum dots are theoretically studied as innovative nanomaterials delivering outstanding results in various high fields. In this work, we investigated the surface properties of an electron confined in spherical ultra-thin quantum dots in the presence of an on-center or off-center donor impurity. Thus, we have developed a novel model that leads us to investigate the different nanoflake geometries by changing the spherical nanoflake coordinates (R, α, Ï). Under the infinite confinement potential model, the study of these nanostructures is performed within the effective mass and parabolic band approximations. The resolution of the Schrödinger equation is accomplished by the finite difference method, which allows obtaining the eigenvalues and wave functions for an electron confined in the nanoflakes surface. Through the donor and electron energies, the transport, optoelectronic, and surface properties of the nanostructures were fully discussed according to their practical significance. Our findings demonstrated that these energies are more significant in the small nanoflakes area by altering the radius and the polar and azimuthal angles. The important finding shows that the ground state binding energy depends strongly on the geometry of the nanoflakes, despite having the same surface. Another interesting result is that the presence of the off-center shallow donor impurity permits controlling the binding energy, which leads to adjusting the immense behavior of the curved surface nanostructures.
We explore the localization properties of a double-stranded ladder within a tight-binding framework where the site energies of different lattice sites are distributed in the cosine form following the Aubry-André-Harper (AAH) model. An imaginary site energy, which can be positive or negative, referred to as physical gain or loss, is included in each of these lattice sites which makes the system a non-Hermitian (NH) one. Depending on the distribution of imaginary site energies, we obtain balanced and imbalanced NH ladders of different types, and for all these cases, we critically investigate localization phenomena. Each ladder can be decoupled into two effective one-dimensional (1D) chains which exhibit two distinct critical points of transition from metallic to insulating (MI) phase. Because of the existence of two distinct critical points, a mixed-phase (MP) zone emerges which yields the possibility of getting a mobility edge (ME). The conducting behaviors of different energy eigenstates are investigated in terms of inverse participation ratio (IPR). The critical points and thus the MP window can be selectively controlled by tuning the strength of the imaginary site energies which brings a new insight into the localization aspect. A brief discussion on phase transition considering a multi-stranded ladder was also given as a general case, to make the present communication a self-contained one. Our theoretical analysis can be utilized to investigate the localization phenomena in different kinds of simple and complex quasicrystals in the presence of physical gain and/or loss.
The seismo-electromagnetic theory describes the growth of fractally distributed cracks within the lithosphere that generate the emission of magnetic anomalies prior to large earthquakes. One of the main physical properties of this theory is their consistency regarding the second law of thermodynamics. That is, the crack generation of the lithosphere corresponds to the manifestation of an irreversible process evolving from one steady state to another. Nevertheless, there is still not a proper thermodynamic description of lithospheric crack generation. That is why this work presents the derivation of the entropy changes generated by the lithospheric cracking. It is found that the growth of the fractal cracks increases the entropy prior impending earthquakes. As fractality is observed across different topics, our results are generalized by using the Onsager's coefficient for any system characterized by fractal volumes. It is found that the growth of fractality in nature corresponds to an irreversible process.
Using the effective mass approximation in a parabolic two-band model, we studied the effects of the geometrical parameters, on the electron and hole states, in two truncated conical quantum dots: (i) GaAs-(Ga,Al)As in the presence of a shallow donor impurity and under an applied magnetic field and (ii) CdSe-CdTe core-shell type-II quantum dot. For the first system, the impurity position and the applied magnetic field direction were chosen to preserve the system's azimuthal symmetry. The finite element method obtains the solution of the Schrödinger equations for electron or hole with or without impurity with an adaptive discretization of a triangular mesh. The interaction of the electron and hole states is calculated in a first-order perturbative approximation. This study shows that the magnetic field and donor impurities are relevant factors in the optoelectronic properties of conical quantum dots. Additionally, for the CdSe-CdTe quantum dot, where, again, the axial symmetry is preserved, a switch between direct and indirect exciton is possible to be controlled through geometry.
Following the chronological stages of calculations imposed by the WIEN2K code, we have performed a series of density functional theory calculations, from which we were able to study the effect of strain on the kesterite structures for two quaternary semiconductor compounds Cu2ZnGeS4 and Cu2ZnGeSe4. Remarkable changes were found in the electronic and optical properties of these two materials during the application of biaxial strain. Indeed, the band gap energy of both materials decreases from the equilibrium state, and the applied strain is more pronounced. The main optical features are also related to the applied strain. Notably, we found that the energies of the peaks present in the dielectric function spectra are slightly shifted towards low energies with strain, leading to significant refraction and extinction index responses. The obtained results can be used to reinforce the candidature of Cu2ZnGeX4(X = S, Se) in the field of photovoltaic devices.
