Open AccessDensity Functional Theory Analysis of Structural, Electronic, and Optical Properties of Mixed-Halide Orthorhombic Inorganic Perovskites
Author(s) -
Hamid M. Ghaithan,
Z. A. Alahmed,
Saif M. H. Qaid,
Abdullah S. Aldwayyan
Publication year - 2021
Publication title -
acs omega
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.779
H-Index - 40
ISSN - 2470-1343
DOI - 10.1021/acsomega.1c04806
Subject(s) - orthorhombic crystal system , wien2k , density functional theory , band gap , halide , materials science , direct and indirect band gaps , diode , electronic structure , optoelectronics , electronic band structure , chemistry , condensed matter physics , local density approximation , computational chemistry , crystallography , inorganic chemistry , crystal structure , physics
Inorganic metal-halide perovskites hold a lot of promise for solar cells, light-emitting diodes, and lasers. A thorough investigation of their optoelectronic properties is ongoing. In this study, the accurate modified Becke Johnson generalized gradient approximation (mBJ-GGA) method without/with spin orbital coupling (SOC) implemented in the WIEN2k code was used to investigate the effect of mixed I/Br and Br/Cl on the electronic and optical properties of orthorhombic CsPb(I 1- x Br x ) 3 and CsPb(Br 1- x Cl x ) 3 perovskites, while the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) method was used to investigate their structural properties. The calculated band gap ( E g ) using the mBJ-GGA method was in good agreement with the experimental values reported, and it increased clearly from 1.983 eV for CsPbI 3 to 2.420 and 3.325 eV for CsPbBr 3 and CsPbCl 3 , respectively. The corrected mBJ + SOC E g value is 1.850 eV for CsPbI 3 , which increased to 2.480 and 3.130 eV for CsPbBr 3 and CsPbCl 3 , respectively. The calculated photoabsorption coefficients show a blue shift in absorption, indicating that these perovskites are suitable for optical and optoelectronic devices.