Open AccessFirst-principles calculations of electronic and optical properties in the bulk and on the (001) surface of CsPbCl3
Author(s) -
Kumavat Soni,
Vishal Jain,
N. Lakshmi
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2070/1/012014
Subject(s) - band gap , refractive index , materials science , density functional theory , dielectric , dielectric function , range (aeronautics) , surface (topology) , optoelectronics , absorption (acoustics) , electronic band structure , photonics , ultraviolet , density of states , electronic structure , optics , condensed matter physics , chemistry , computational chemistry , physics , mathematics , geometry , composite material
We perform density functional theory using first-principles calculations in order to investigate the band structure, density of states, the real and imaginary part of dielectric function, refractive index and optical absorption of CsPbCl 3 in the bulk and (001) surface structure. Energy bands exhibits wide and direct bandgap. When CsPbCl 3 is extended to (001) surface a decrease of band gap is observed with increasing thickness. The optical constants observed exhibits optimal properties in the ultraviolet and visible range indicating its usefulness in photonic, optoelectronic, photovoltaic and optomagnetic devices.