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1.
ACS Omega ; 9(24): 25429-25447, 2024 Jun 18.
Article in English | MEDLINE | ID: mdl-38911814

ABSTRACT

Ultrawide bandgap (UWBG) semiconductors, including Ga2O3, diamond, Al x Ga1-x N/AlN, featuring bandgaps greater than 4.4 eV, hold significant promise for solar-blind ultraviolet photodetection, with applications spanning in environmental monitoring, chemical/biological analysis, industrial processes, and military technologies. Over recent decades, substantial strides in synthesizing high-quality UWBG semiconductors have facilitated the development of diverse high-performance solar-blind photodetectors (SBPDs). This review comprehensively examines recent advancements in UWBG semiconductor-based SBPDs across various device architectures, encompassing photoconductors, metal-semiconductor-metal photodetectors, Schottky photodiodes, p-n (p-i-n) photodiodes, phototransistors, etc., with a systematic introduction and discussion of their operational principles. The current state of device performance for SBPDs employing these UWBG semiconductors is evaluated across different device configurations. Finally, this review outlines key challenges to be addressed, aiming to steer future research endeavors in this critical domain.

2.
J Chem Inf Model ; 64(10): 3970-3976, 2024 May 27.
Article in English | MEDLINE | ID: mdl-38725251

ABSTRACT

Fragment growing is an important ligand design strategy in drug discovery. In this study, we present FragGrow, a web server that facilitates structure-based drug design by fragment growing. FragGrow offers two working modes: one for growing molecules through the direct replacement of hydrogen atoms or substructures and the other for growing via virtual synthesis. FragGrow works by searching for suitable fragments that meet a set of constraints from an indexed 3D fragment database and using them to create new compounds in 3D space. The users can set a range of constraints when searching for their desired fragment, including the fragment's ability to interact with specific protein sites; its size, topology, and physicochemical properties; and the presence of particular heteroatoms and functional groups within the fragment. We hope that FragGrow will serve as a useful tool for medicinal chemists in ligand design. The FragGrow server is freely available to researchers and can be accessed at https://fraggrow.xundrug.cn.


Subject(s)
Drug Design , Internet , Software , Ligands , Models, Molecular , User-Computer Interface
3.
Adv Mater ; : e2402480, 2024 Apr 24.
Article in English | MEDLINE | ID: mdl-38657757

ABSTRACT

The perovskite/Cu(InGa)Se2 (CIGS) tandem solar cells (TSCs) presents a compelling technological combination poised for the next generation of flexible and lightweight photovoltaic (PV) tandem devices, featuring a tunable bandgap, high power conversion efficiency (PCE), lightweight flexibility, and enhanced stability and durability. Over the years, the imperative to enhance the performance of wide bandgap (WBG) perovskite solar cells (PSCs) has grown significantly, particularly in the context of a flexible tandem device. In this study, an all-round passivation strategy known as Dual Passivation at Grains and Interfaces (DPGI) is introduced for WBG PSCs in perovskite/CIGS tandem structures. The implementation of DPGI is tailored to improve film crystallinity and passivate defects across the solar cell structure, leading to a substantial performance enhancement for WBG PSCs. Subsequently, both rigid and flexible tandem devices are assembled. Impressively, a fully flexible 4T perovskite/CIGS TSCs is successfully fabricated with a PCE of 26.57%, making it the highest value in this field and highlighting its potential applications in the next generation of flexible lightweight PV tandem devices.

4.
Front Chem ; 12: 1340955, 2024.
Article in English | MEDLINE | ID: mdl-38370095

ABSTRACT

Designing and developing photocatalysts with excellent performance in order to achieve efficient hydrogen production is an important strategy for addressing future energy and environmental challenges. Traditional single-phase photocatalytic materials either have a large bandgap and low visible light response or experience rapid recombination of the photogenerated carriers with low quantum efficiency, seriously hindering their photocatalytic applications. To solve these issues, an important solution is to construct well-matched heterojunctions with highly efficient charge separation capabilities. To this end, an in situ sulfurization reaction was adopted after the deposition of Bi3+ supramolecular complex on a layered supramolecular precursor of tubular carbon nitride (TCN). X-ray diffraction (XRD) patterns confirmed that the as-prepared sample has a good crystalline structure without any other impurities, while high-resolution transmission electron microscopy (HR-TEM) revealed that the heterojunction possesses a 2D structure with a layer of nano-array on its surface. Combined Fourier-transform infrared (FT-IR) spectra and energy-dispersive X-ray spectroscopy (EDX) revealed the interfacial interactions. Owing to the formation of the Z-scheme heterojunction, the visible light adsorption and the separation efficiency of the photo-generated carriers are both obviously enhanced, leaving the high energy electrons and high oxidative holes to participate in the photocatalytic reactions. As a result, the photocatalytic hydrogen evolution rate of Bi2S3-TCN achieves 65.2 µmol g-1·h-1. This proposed green and environmentally benign route can also be applied to construct other sulfides with 2D TCN, providing some important information for the design and optimization of novel carbon-nitride-based semiconductors.

5.
Small ; : e2310664, 2024 Feb 11.
Article in English | MEDLINE | ID: mdl-38342707

ABSTRACT

Establishing effective charge transfer channels between two semiconductors is key to improving photocatalytic activity. However, controlling hetero-structures in situ and designing binding modes pose significant challenges. Herein, hydrolytic SnCl2 ·2H2 O is selected as the metal source and loaded in situ onto a layered carbon nitriden supramolecular precursor. A composite photocatalyst, S4 -Sn-N2 , with electron pathways of SnS2 and tubular carbon nitriden (TCN) is prepared through pyrolysis and vulcanization processes. The contact interface of SnS2 -TCN is increased significantly, promoting the formation of S4 -Sn-N2 micro-structure in a Z-scheme charge transfer channel. This structure accelerates the separation and transport of photogenerated carriers, maintains the stronger redox ability, and improves the stability of SnS2 in this series of heterojunctions. Therefore, the catalyst demonstrated exceptional photocatalytic hydrogen production efficiency, achieving a reaction rate of 86.4 µmol h-1 , which is 3.15 times greater than that of bare TCN.

6.
Small ; 20(7): e2303502, 2024 Feb.
Article in English | MEDLINE | ID: mdl-37840447

ABSTRACT

Borophene, a promising material with potential applications in electronics, energy storage, and sensors, is successfully grown as a monolayer on Ag(111), Cu(111), and Au(111) surfaces using molecular beam epitaxy. The growth of two-dimensional borophene on Ag(111) and Au(111) is proposed to occur via surface adsorption and boron segregation, respectively. However, the growth mode of borophene on Cu(111) remains unclear. To elucidate this, scanning tunneling microscopy in conjunction with theoretical calculations is used to study the phase transformation of boron nanostructures under post-annealing treatments. Results show that by elevating the substrate temperature, boron nanostructures undergo an evolution from amorphous boron to striped-phase borophene (η = 1/6) adhering to the Cu ⟨ 1 1 ¯ 0 ⟩ $\langle {1\bar{1}0} \rangle $ step edge, and finally to irregularly shaped ß-type borophene (η = 5/36) either on the substrate surface or embedded in the topmost Cu layer. dI/dV spectra recorded near the borophene/Cu lateral interfaces indicate that the striped-phase borophene is a metastable phase, requiring more buckling and electron transfer to stabilize the crystal structure. These findings offer not only an in-depth comprehension of the ß-type borophene formation on Cu(111), but also hold potential for enabling borophene synthesis on weakly-binding semiconducting or insulating substrates with 1D active defects.

7.
Article in English | MEDLINE | ID: mdl-38147284

ABSTRACT

Intrahepatic gas (IHG) is commonly observed during early postmortem examinations of humans with upper or lower airway obstructions. We conducted a study to test the hypothesis that intrapulmonary gas could retrogradely spread to the hepatic vein following pulmonary barotrauma (PB). To establish a rat model of pulmonary barotrauma, we utilized a controllable pressure-vacuum pump to apply airway pressure (40, 60, or 80 mmHg). The rats were dissected directly at the end of the experiment, and histological analysis was performed through microscopic examination of the rats. Additionally, the rats were ventilated with meglumine diatrizoate under pressures of 160 and 250 mmHg to observe the signal dynamic diffusion using X-ray fluoroscopy examination. Rats exhibited classical changes associated with PB, such as alveolar rupture, pulmonary interstitial emphysema, and hemorrhage, as well as IHG characterized by the presence of gas in the hepatic vein and hepatic sinusoids. Air emboli were not observed in the liver in any of the 40 mmHg groups. However, they were observed in the liver in the 60 and 80 mmHg groups, the amount and size of air emboli in the 80 mmHg group were greater than those in the 60 mmHg group (p < 0.05). The 80 mmHg group presented radial grape-like bubbles in the centrilobular portion of the liver accompanied by congestion in the peripheral region of the hepatic lobule. X-ray fluoroscopy examination revealed a gradual enhancement of dynamic contrast medium signals from the lung to the inferior vena cava and then to the liver. Our findings indicate that pulmonary barotrauma can lead to the retrograde spread of intrapulmonary gas to the hepatic vein. When it is clear that no decomposition of the body has occurred, the presence of IHG serves as a novel indicator for the diagnosis of obstructive pulmonary disease or obstruction in the upper or lower airway.

8.
ACS Energy Lett ; 8(7): 2940-2945, 2023 Jul 14.
Article in English | MEDLINE | ID: mdl-37469390

ABSTRACT

With the rapid development of perovskite solar cells (PSCs), lowering fabrication costs for PSCs has become a prominent challenge for commercialization. At present, gold is commonly used as the back metal electrode in state-of-the-art n-i-p structured PSCs due to its compatible work function, chemical inertness, and high conductivity. However, the high cost of gold and the expensive and time-consuming vacuum-based thin-film coating facilities may impede large-scale industrialization of PSCs. Here, we report a bilayer back electrode configuration consisting of an Ni-doped natural graphite layer with a fusible Bi-In alloy. This back electrode can be deposited in a vacuum-free approach and enables PSCs with a power conversion efficiency of 21.0%. These inexpensive materials and facile ambient fabrication techniques provide an appealing disruptive solution to low-cost PSC industrialization.

9.
J Clin Psychiatry ; 84(5)2023 07 17.
Article in English | MEDLINE | ID: mdl-37471530

ABSTRACT

Objective: Attenuated niacin responses and changes in cytokine levels have been reported in schizophrenia. However, prior studies have typically focused on schizophrenia, and little is known about the association between niacin response and inflammatory imbalance in clinically high-risk psychosis (CHR). This study aimed to assess the niacin response to inflammatory imbalance for association with conversion to psychosis within 2 years.Methods: A prospective case-control study was performed to assess the niacin response and interleukin (IL)-1ß, IL-2, IL-6, IL-8, IL-10, and tumor necrosis factor-α levels in 60 CHR individuals and 60 age- and sex-matched healthy controls (HC) from May 2019 to December 2021. Participants with CHR were identified using the Structured Interview for Prodromal Syndromes. The niacin-induced responses were measured using laser Doppler flowmetry. From the dose-response curves, the log-transferred concentration of methylnicotinate required to elicit a half-maximal blood flow response (LogEC50) and maximal minus minimal blood flow response (Span) values were calculated for each subject. Serum cytokine levels were measured using enzyme-linked immunosorbent assay. Individuals with CHR were then divided into converters (CHR-C, n = 15) and non-converters (CHR-NC, n = 45) to psychosis based on their 2-year follow-up clinical status.Results: The CHR group exhibited significantly higher LogEC50 (t = 3.650, P < .001) and Span (t = 2.657, P = .009) values than the HC group. The CHR-C group exhibited a significantly shorter Span (t = 4.027, P < .001) than the CHR-NC group. The LogEC50 showed a trend toward significance (t = 1.875, P = .066). None of the cytokine levels were significant. The conversion outcome can therefore be predicted by applying LogEC50 (P = .049) and Span (P < .001). The regression model with variables of LogEC50, Span, family history, and scores of positive symptoms showed good discrimination of subsequent conversion to psychosis and achieved a classification accuracy of 91.7%. The decreased LogEC50 in the CHR-C group was significantly correlated with the increased IL-1ß/IL-10 ratio (Spearman ρ = -0.600, P = .018), but this correlation was nonsignificant in the CHR-NC group.Conclusions: Our findings indicate a significant association between niacin response and psychosis conversion outcomes in individuals with CHR. Compared with peripheral inflammatory cytokines, the niacin response can better predict conversion, although there may be an intersection between the two in biological mechanisms.


Subject(s)
Niacin , Psychotic Disorders , Humans , Interleukin-10 , Niacin/pharmacology , Case-Control Studies , Psychotic Disorders/diagnosis , Cytokines , Prodromal Symptoms
10.
Front Neurosci ; 17: 1177214, 2023.
Article in English | MEDLINE | ID: mdl-37360162

ABSTRACT

Objective: To evaluate the efficacy and safety of transdermal drug delivery therapy for schizophrenia with anxiety symptoms. Methods: A total of 80 schizophrenic patients (34 males and 56 females) with comorbid anxiety disorders were randomly assigned to the treatment group (n = 40) and the control group (n = 40) with 6 weeks of follow-up. The patients in the treatment group received the standard antipsychotic drug treatment along with transdermal drug delivery therapy. The evaluation of the patients included the Hamilton Anxiety Scale (HAMA), Hamilton Depression Scale (HAMD-17), and treatment emergent symptom scale (TESS) at baseline, 3 weeks, and 6 weeks after transdermal drug delivery therapy. The Positive and Negative Symptom Scale (PANSS) was assessed at baseline and after 6 weeks of treatment. Results: After 3 and 6 weeks of treatment, the HAMA scale scores in the treatment group were lower than those in the control group (p < 0.001). However, there were no significant differences in the HAMD-17 scale scores, PANSS total scores, and subscale scores between the two groups (p > 0.05). Additionally, no significant differences in adverse effects were observed between the two groups during the intervention period (p > 0.05). After 6 weeks of penetration therapy, there was a low negative correlation between total disease duration and the change in HAMA scale score (pretreatment-posttreatment) in the treatment group. Conclusion: Combined traditional Chinese medicine directed penetration therapy can improve the anxiety symptoms of patients with schizophrenia and has a safe profile.

11.
Front Psychiatry ; 14: 1146277, 2023.
Article in English | MEDLINE | ID: mdl-37032917

ABSTRACT

Background: The coronavirus disease 2019 (COVID-19) pandemic has had a significant and far-reaching impact on mental health. The psychiatric emergency department (PED) is pivotal in the management of acute and severe mental illnesses, especially anxiety-and stress-related disorders. Aims: This study aimed to evaluate whether changes in the frequency or patients' demographics of visiting the PED occurred during the COVID-19 pandemic among individuals with anxiety and stress-related disorders. Methods: This cross-sectional study used data on PED visit counts from the largest psychiatric hospital in China between 2018 and 2020 (before and during the COVID-19 pandemic). Data from 2020, representing the COVID-19 pandemic period, were extracted from electronic medical records and compared using descriptive statistics for the same periods in 2018 and 2019. Results: The number of PED visits related to anxiety and stress disorders per year increased from 83 in 2018 to 136 (63.9% increase) in 2019 and 239 (188.0% increase) in 2020. Compared to that in 2018 and 2019, the proportion of PED visits in 2020 among patients with anxiety and stress disorders increased significantly. Patients with anxiety-and stress-related disorders during PED visits in 2020 were younger than those in 2018 and 2019 (three-year groups: F = 9.124, df = 2, p < 0.001). Conclusion: Despite the epidemic-policy barriers against PED visits, PED care seeking has increased, thereby underscoring the need for crisis prevention services for patients with stress and anxiety disorders.

12.
J Chem Inf Model ; 63(7): 1833-1840, 2023 04 10.
Article in English | MEDLINE | ID: mdl-36939644

ABSTRACT

Fast and proper treatment of the tautomeric states for drug-like molecules is critical in computer-aided drug discovery since the major tautomer of a molecule determines its pharmacophore features and physical properties. We present MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water. MolTaut works by enumerating possible tautomeric states with tautomeric transformation rules, ranking tautomers with their relative internal energies and solvation energies calculated by AI-based models, and generating preferred ionization states according to predicted microscopic pKa. Our test shows that the ranking ability of the AI-based tautomer scoring approach is comparable to the DFT method (wB97X/6-31G*//M062X/6-31G*/SMD) from which the AI models try to learn. We find that the substitution effect on tautomeric equilibrium is well predicted by MolTaut, which is helpful in computer-aided ligand design. The source code of MolTaut is freely available to researchers and can be accessed at https://github.com/xundrug/moltaut. To facilitate the usage of MolTaut by medicinal chemists, we made a free web server, which is available at http://moltaut.xundrug.cn. MolTaut is a handy tool for investigating the tautomerization issue in drug discovery.


Subject(s)
Water , Isomerism
13.
Sci Bull (Beijing) ; 67(3): 263-269, 2022 Feb 15.
Article in English | MEDLINE | ID: mdl-36546075

ABSTRACT

The use of organic hole transport layer (HTL) Spiro-OMeTAD in various solar cells imposes serious stability and cost problems, and thus calls for inorganic substitute materials. In this work, a novel inorganic MnS film prepared by thermal evaporation has been demonstrated to serve as a decent HTL in high-performance Sb2(S, Se)3 solar cells, providing a cost-effective all-inorganic solution. A low-temperature air-annealing process for the evaporated MnS layer was found to result in a significant positive effect on the power conversion efficiency (PCE) of Sb2(S, Se)3 solar cells, due to its better-matched energy band alignment after partial oxidation. Impressively, the device with the optimized MnS HTL has achieved an excellent PCE of about 9.24%, which is the highest efficiency among all-inorganic Sb2(S, Se)3 solar cells. Our result has revealed that MnS is a feasible substitute for organic HTL in Sb-based solar cells to achieve high PCE, low cost, and high stability.

14.
ACS Nano ; 16(10): 17087-17096, 2022 Oct 25.
Article in English | MEDLINE | ID: mdl-36227156

ABSTRACT

One-dimensional (1D) arsenene nanostructures are predicted to host a variety of interesting physical properties including antiferromagnetic, semiconductor-semimetal transition and quantum spin Hall effect, which thus holds great promise for next-generation electronic and spintronic devices. Herein, we devised a surface template strategy in a combination with surface-catalyzed decomposition of molecular As4 cluster toward the synthesis of the superlattice of ultranarrow armchair arsenic nanochains in a large domain on Au(111). In the low annealing temperature window, zero-dimensional As4 nanoclusters are assembled into continuous films through intermolecular van der Waals and molecule-substrate interactions. At the elevated temperature, the subsequent surface-assisted decomposition of molecular As4 nanoclusters leads to the formation of a periodic array of 1D armchair arsenic nanochains that form a (2 × 3) superstructure on the Au(111) surface. These ultranarrow armchair arsenic nanochains are predicted to have a small bandgap of ∼0.50 eV, in contrast to metallic zigzag chains. In addition, the Au-supported arsenic nanochains can be flipped to form a bilayer structure through tip indentation and manipulation, suggesting the possible transfer of these nanochains from the substrate. The successful realization of arsenic nanostructures is expected to advance low-dimensional physics and infrared optoelectronic nanodevices.

15.
Article in English | MEDLINE | ID: mdl-36310354

ABSTRACT

Indium tin oxide (ITO) is widely used in a variety of optoelectronic devices, occupying a huge market share of $1.7 billion. However, traditional preparation methods such as magnetron sputtering limit the further development of ITO in terms of high preparation temperature (>350 °C) and low mobility (∼30 cm2 V-1 s-1). Herein, we develop an adjustable process to obtain high-mobility ITO with both appropriate conductivity and infrared transparency at room temperature by a reactive plasma deposition (RPD) system, which has many significant advantages including low-ion damage, low deposition temperature, large-area deposition, and high throughput. By optimizing the oxygen flow during the RPD process, ITO films with a high mobility of 62.1 cm2 V-1 s-1 and a high average transparency of 89.7% at 800-2500 nm are achieved. Furthermore, the deposited ITO films present a smooth surface with a small roughness of 0.3 nm. The stability of ITO films to heat, humidity, radiation, and alkali environments is also investigated with carrier mobility average changes of 19.3, 4.4, and 4.7%, showcasing strong environmental adaptability. We believe that stable ITO films with high mobility prepared by a low-damage deposition method will be widely used in full spectral optoelectronic applications, such as tandem solar cells, infrared photodetectors, light-emitting diodes, etc.

16.
Adv Sci (Weinh) ; 9(25): 2202356, 2022 Sep.
Article in English | MEDLINE | ID: mdl-36093410

ABSTRACT

Antimony selenosulfide (Sb2(S,Se)3), a simple alloyed compound containing earth-abundant constituents, with a tunable bandgap and high absorption coefficient has attracted significant attention in high-efficiency photovoltaic applications. Optimizing interfacial defects and absorber layers to a high standard is essential in improving the efficiency of Sb2(S,Se)3 solar cells. In particular, the electron transport layer (ETL) greatly affects the final device performance of the superstrate structure. In this study, a simple and effective hydrazine hydrate (N2H4) solution post-treatment is proposed to modify CdS ETL in order to enhance Sb2(S,Se)3 solar cell efficiency. By this process, oxides and residual chlorides, caused by CdCl2 treated CdS under a high temperature over 400 °C in air, are appropriately removed, rendering smoother and flatter CdS ETL as well as high-quality Sb2(S,Se)3 thin films. Furthermore, the interfacial energy band alignment and recombination loss are both improved, resulting in an as-fabricated FTO/CdS-N2H4/Sb2(S,Se)3/spiro-OMeTAD/Au solar cell with a high PCE of 10.30%, placing it in the top tier of Sb-based solar devices. This study provides a fresh perspective on interfacial optimization and promotes the future development of antimony chalcogenide-based planar solar cells.

17.
Adv Mater ; 34(41): e2206242, 2022 Oct.
Article in English | MEDLINE | ID: mdl-36030361

ABSTRACT

Sb2 S3 as a light-harvesting material has attracted great attention for applications in both single-junction and tandem solar cells. Such solar cell has been faced with current challenge of low power conversion efficiency (PCE), which has stagnated for 8 years. It has been recognized that the synthesis of high-quality absorber film plays a critical role in efficiency improvement. Here, using fresh precursor materials for antimony (antimony potassium tartrate) and combined sulfur (sodium thiosulfate and thioacetamide), a unique chemical bath deposition procedure is created. Due to the complexation of sodium thiosulfate and the advantageous hydrolysis cooperation between these two sulfur sources, the heterogeneous nucleation and the S2- releasing processes are boosted. As a result, there are noticeable improvements in the deposition rate, film morphology, crystallinity, and preferred orientations. Additionally, the improved film quality efficiently lowers charge trapping capacity, suppresses carrier recombination, and prolongs carrier lifetimes, leading to significantly improved photoelectric properties. Ultimately, the PCE exceeds 8% for the first time since 2014, representing the highest efficiency in all kinds of Sb2 S3 solar cells to date. This study is expected to shed new light on the fabrication of high-quality Sb2 S3 film and further efficiency improvement in Sb2 S3 solar cells.

18.
Adv Sci (Weinh) ; 9(29): e2201554, 2022 Oct.
Article in English | MEDLINE | ID: mdl-35948500

ABSTRACT

Despite extensive study, the bandgap characteristics of lead halide perovskites are not well understood. Usually, these materials are considered as direct bandgap semiconductors, while their photoluminescence quantum yield (PLQY) is very low in the solid state or single crystal (SC) state. Some researchers have noted a weak indirect bandgap below the direct bandgap transition in these perovskites. Herein, application of pressure to a CsPbBr3 SC and first-principles calculations reveal that the nature of the bandgap becomes more direct at a relatively low pressure due to decreased dynamic Rashba splitting. This effect results in a dramatic PLQY improvement, improved more than 90 times, which overturns the traditional concept that the PLQY of lead halide perovskite SC cannot exceed 10%. Application of higher pressure transformed the CsPbBr3 SC into a pure indirect bandgap phase, which can be maintained at near-ambient pressure. It is thus proved that lead halide perovskites can induce a phase transition between direct and indirect bandgaps. In addition, distinct piezochromism is observed for a perovskite SC for the first time. This work provides a novel framework to understand the optoelectronic properties of these important materials.

19.
J Chem Inf Model ; 62(12): 2916-2922, 2022 06 27.
Article in English | MEDLINE | ID: mdl-35695435

ABSTRACT

Molecular hybridization is a widely used ligand design method in drug discovery. In this study, we present MolHyb, a web server for structure-based ligand design by molecular hybridization. The input of MolHyb is a protein file and a seed compound file. MolHyb tries to generate novel ligands through hybridizing the seed compound with helper compounds that bind to the same protein target or similar proteins. To facilitate the job of getting helper compounds, we compiled a modeled protein-ligand structure database as an extension to crystal structures in the PDB database by placing the bioactive compounds in ChEMBL into their corresponding 3D protein binding pocket properly. MolHyb works by searching for helper compounds from the protein-ligand structure database and migrating chemical moieties from helper compounds to the seed compound efficiently. Hybridization is performed at both cyclic and acyclic bonds. The users can also input their own helper compounds to MolHyb. We hope that MolHyb will be a useful tool for rational drug design. MolHyb is freely available at http://molhyb.xundrug.cn/.


Subject(s)
Proteins , Software , Binding Sites , Databases, Protein , Drug Design , Internet , Ligands , Proteins/chemistry
20.
Adv Sci (Weinh) ; 9(23): e2201768, 2022 Aug.
Article in English | MEDLINE | ID: mdl-35673955

ABSTRACT

The interface between the perovskite layer and the hole transport layer (HTL) plays a vital role in hole extraction and electron blocking in perovskite solar cells (PSCs), and it is particularly susceptible to harmful defects. Surface passivation is an effective strategy for addressing the above concerns. However, because of its strong polarity, isopropyl alcohol (IPA) is used as a solvent in all of the surface treatment materials reported thus far, and it frequently damages the surface of perovskite. In this paper, a method is proposed for dissolving the passivation materials, for example, guanidine bromide (GABr), in mixed solvents (1:1) of IPA and toluene (TL), which can efficiently passivate interface and grain boundary defects by minimizing the IPA solubility of the perovskite surface. As a result, all the performance parameters Voc, Jsc, and FF are improved, and the power conversion efficiency (PCE) increased from 20.1 to 22.7%. Moreover, combining the PSCs with GABr post-treatment in mixed solvents with copper indium gallium selenide (CIGS) solar cells, a 4-terminal (4T) perovskite/CIGS tandem device is realized and a PCE of 25.5% is achieved. The mixed solvent passivation strategy demonstrated here, hopefully, will open new avenues for improving PSCs' efficiency and stability.

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