Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2022, Volume and Issue: 32(9), P. 3476 - 3487
Published: May 28, 2022
Language: Английский
Physica Scripta, Journal Year: 2024, Volume and Issue: 99(9), P. 095994 - 095994
Published: Aug. 6, 2024
Abstract This study presents a detailed investigation into optimizing the novel perovskite Mg 3 AsBr through uniaxial stress for enhanced performance in solar and optoelectronic applications. Using Density Functional Theory (DFT), we examined its structural, electronic, optical properties under from 0.5 to 5.0 GPa. Key findings include tuning of material’s bandgap 1.485 eV (without stress) an optimized range closer 1.13581 GPa, demonstrating potential improved cell efficiency. Our reveal nuanced response absorption coefficients at critical energies 2.92 4.0 eV, where descending trend with increasing pressure was observed, indicating plateau 1.5 GPa anomalous increase 2.5 behavior underscores significance between tailoring responses essential enhancing efficiency ultraviolet visible light (300–800 nm). Notably, dielectric constant increased gradually stress, peaking 6.003 slightly diminishing suggesting polarization intrinsic electric fields mechanical stress. research highlights engineering materials renewable energy applications, offering pathway high-efficiency, low-cost cells.
Language: Английский
Citations
10
International Journal of Hydrogen Energy, Journal Year: 2024, Volume and Issue: 79, P. 1113 - 1138
Published: July 14, 2024
Language: Английский
Citations
9
Materials Research Bulletin, Journal Year: 2024, Volume and Issue: 180, P. 113046 - 113046
Published: Aug. 14, 2024
Language: Английский
Citations
9
Journal of Water Process Engineering, Journal Year: 2024, Volume and Issue: 66, P. 106052 - 106052
Published: Aug. 29, 2024
Language: Английский
Citations
9
Journal of Crystal Growth, Journal Year: 2025, Volume and Issue: unknown, P. 128125 - 128125
Published: Feb. 1, 2025
Language: Английский
Citations
1
The Journal of Physical Chemistry C, Journal Year: 2023, Volume and Issue: 127(4), P. 1992 - 2002
Published: Jan. 19, 2023
Two-dimensional materials for efficient visible-light-driven photocatalytic water splitting after the era of TiO2 and other metal oxides are scarce. Recent years have witnessed an upsurge in research nonoxide semiconductors overall splitting. Herein, XTeI (X = Ga, In) monolayers demonstrated to be stable water-splitting photocatalysts. Merely 0.1 (0.03) V additional voltage is required drive oxidation evolution reaction by GaTeI (InTeI) monolayer. As these exhibit a higher valence band position than traditional oxides, implying narrower gap, they suitable as photocatalysts with absorption coefficient ∼10–5 cm–1 visible range solar spectrum. Anisotropic carrier mobilities favor charge separation reduce their recombination. Exciton properties been analyzed in-depth via GW approximation. spatial extension exciton binding energy found highly anisotropic nature. The energies InTeI on different substrates, like SiO2 h-BN, from ∼14 meV ∼0.2 eV, which even smaller those TMDs. These facilitate easier separation, making them favorable
Language: Английский
Citations
22
RSC Advances, Journal Year: 2024, Volume and Issue: 14(6), P. 3909 - 3922
Published: Jan. 1, 2024
Perovskite oxides are extensively utilized in energy storage and conversion. However, they conventionally screened via time-consuming cost-intensive experimental approaches density functional theory. Herein, interpretable machine learning is applied to identify perovskite from virtual perovskite-type combinations by constructing classification regression models predict their thermodynamic stability above the convex hull (Eh), respectively, interpreting using SHapley Additive exPlanations. The highest occupied molecular orbital elastic modulus of B-site elements top two features for prediction, whereas Stability Label involving ionic radius crucial Eh regression. A model, which displays an accuracy 0.919, precision 0.937, F1-score 0.932, recall 0.935, screens 682 143 stable 1 126 668 combinations. values predicted perovskites forecasted a model with coefficient determination 0.916, root mean square error 24.2 meV atom-1. Good agreement observed between theory-calculated values.
Language: Английский
Citations
8
Journal of Luminescence, Journal Year: 2024, Volume and Issue: 269, P. 120462 - 120462
Published: Jan. 20, 2024
Language: Английский
Citations
7
Physics Reports, Journal Year: 2024, Volume and Issue: 1061, P. 1 - 53
Published: Feb. 8, 2024
Language: Английский
Citations
7
Nano Trends, Journal Year: 2024, Volume and Issue: 6, P. 100036 - 100036
Published: April 5, 2024
Perovskite oxides have garnered significant attention as potential active materials for supercapacitor applications. Recently, metal-doped perovskite gained prominence due to their provide a synergistic blend of electrical conductivity, substantial electrochemical surface area, and robust activity. In this study, we systematically investigate the properties strontium titanate oxide (SrTiO3, STO) chromium-doped (Cr-STO), synthesized via solid-state reaction method. Various material characterization techniques, including X-ray diffraction (XRD), scanning electron microscopy (SEM), photoelectron spectroscopy (XPS), are employed examine crystal structure, morphology, chemical composition these samples. Notably, Cr-STO demonstrates an approximately twentyfold increase in area compared pristine STO, resulting enhanced anion storage capabilities when alkaline 3 M KOH aqueous electrolytes. Detailed kinetic studies reveal augmented pseudocapacitive behavior Cr-STO, with more pronounced diffusive nature STO. Furthermore, symmetric supercapacitors fabricated electrodes exhibit excellent performance, maintaining over 93% initial capacity after 10,000 charge-discharge cycles at current density 1 A g−1. These findings highlight valuable contribution ongoing pursuit novel supercapacitors.
Language: Английский
Citations
7