Physica Scripta, Journal Year: 2023, Volume and Issue: 99(1), P. 015911 - 015911

Published: Nov. 23, 2023

Abstract In few recent years, great and significant efforts are devoted from researcher all over the world to pursue revolution of photovoltaic’s materials their uses in various applications. present work, a series ab-initio simulations based on density functional theory DFT plane wave pseudo-potential (PW-PP) method hence performed towards perselenoborate ABSe 3 (A = Rb,Cs) for first time along three main polarizations incident directions [100], [010] [001] with aim exploring structural, electronic, optical elastic properties. The generalized gradient approximation Perdew–Burke–Ernzerhof (GGA-PBE) carried out CASTEP code is used exchange–correlation potential. computed results showed that structural properties investigated compounds very good agreement available experimental data, showing current calculations quite accurate. Moreover, states electronic band structure reveal RbBSe (CsBSe ) exhibit direct gap semiconductor nature 1.66 eV (1,82 eV) respectively within optimal range 1eV–2eV required applications makes them having potential obtain efficient Perovskite solar cell PSC. Additionally, our finding two strong absorption (prominent peaks up 2,4 × 10 5 cm −1 UV range, while real part refractive index was 2.62 (2.60) which might be beneficial photovoltaic application (top cell) Also, high conductivity (∼10 15 sec found observed visible ultraviolet (1.7 30 eV). lower reflectivity seen by R b BSe compared C s larger energy spectrum electromagnetic radiation suggests compound more suitable Further, once constants obtained, calculated mechanical properties, bulk modulus (B), shear (G), ratio B/G, Young’s (E), Poisson’s ( ν ), anisotropy universal U calculated. Our indicate CsBSe less hardness , leads have character ionic ductile than . calculation value θ D predicted appears low closely related many physical such as specific heat melting temperature. Finally, another way investigating stability, where both mechanically stable since constant perfectly satisfied Born stability criteria, flexible brittle. we hope these will helpful designing optoelectronic devices.

Language: Английский