Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe2(M = Ga, In) chalcopyrite compounds DOI
N. Boucerredj,

F. Semari,

S. Ghémid

et al.

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, Journal Year: 2024, Volume and Issue: 80(6), P. 807 - 820

Published: Dec. 1, 2024

We explored the pressure-induced structural phase transitions and elastic properties of AuMTe2 (M = Ga, In) using full-potential linearized augmented plane wave method within framework density functional theory, applying both generalized gradient local approximations. Thermodynamic were further assessed through quasi-harmonic model. determined transition pressures for shift from chalcopyrite structure to NaCl rock-salt in AuGaTe2 AuInTe2. Additionally, we calculated analyzed mechanical properties, such as bulk modulus, shear Young's Poisson's ratio, anisotropy, ductility versus brittleness, hardness polycrystalline forms In). The study also examined how temperature pressure affect Debye temperature, heat capacities, thermal expansion, entropy, Grüneisen parameter, hardness, utilizing

Language: Английский

Iron’s impact on silicon solar cell execution: Comprehensive modeling across diverse scenarios DOI
O. Ya. Olikh, O. V. Zavhorodnii

Materials Science and Engineering B, Journal Year: 2025, Volume and Issue: 317, P. 118192 - 118192

Published: March 12, 2025

Citations

0
Numerical Modeling and Performance Analysis of Rubidium-Based Double Perovskite Solar Cells: A Comprehensive study DOI
U. Rehman, Kashaf Ul Sahar, Qian Wang

et al.

Journal of Physics and Chemistry of Solids, Journal Year: 2025, Volume and Issue: unknown, P. 112797 - 112797

Published: April 1, 2025

Language: Английский

Citations

0
In-Silico Design and Optimization of p-BaSi₂/n-Bi₂S₃ Heterojunction for Enhanced Photovoltaic Performance DOI Open Access
Sanjay Mathur

International Journal of Scientific Research in Science Engineering and Technology, Journal Year: 2024, Volume and Issue: 11(5), P. 293 - 305

Published: Oct. 29, 2024

This study aims to explore the integration of Bi2S3 as an electron transport layer (ETL) in BaSi2-based thin-film solar cells for enhanced performance. Using globally accepted SCAPS-1D simulation tool, a novel device architecture consisting Al/SnO2:F/Bi2S3/BaSi2/Ni was systematically designed and optimized. Key optimization parameters include thicknesses, carrier concentrations, bulk defect densities each layer, interface defects, operating temperature, influence series shunt resistance on overall efficiency. The results reveal that BaSi2 with optimized thickness 1 µm doping concentration 5 x 1019 cm-3, yields noteworthy outcomes. Specifically, champion efficiency (

Language: Английский

Citations

0
Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe2(M = Ga, In) chalcopyrite compounds DOI
N. Boucerredj,

F. Semari,

S. Ghémid

et al.

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, Journal Year: 2024, Volume and Issue: 80(6), P. 807 - 820

Published: Dec. 1, 2024

We explored the pressure-induced structural phase transitions and elastic properties of AuMTe2 (M = Ga, In) using full-potential linearized augmented plane wave method within framework density functional theory, applying both generalized gradient local approximations. Thermodynamic were further assessed through quasi-harmonic model. determined transition pressures for shift from chalcopyrite structure to NaCl rock-salt in AuGaTe2 AuInTe2. Additionally, we calculated analyzed mechanical properties, such as bulk modulus, shear Young's Poisson's ratio, anisotropy, ductility versus brittleness, hardness polycrystalline forms In). The study also examined how temperature pressure affect Debye temperature, heat capacities, thermal expansion, entropy, Grüneisen parameter, hardness, utilizing

Language: Английский

Citations

0