Open AccessAb-initio calculation of electronic properties of all-inorganic Pb-based mixed-halide perovskites
Author(s) -
E. D. Cherotchenko,
Tatiana Liashenko,
K. B. Agapev,
Ivan I. Vrubel,
R. G. Polozkov,
I. A. Shelykh
Publication year - 2020
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 - 10.1088/1742-6596/1461/1/012023
Subject(s) - halide , band gap , perovskite (structure) , orthorhombic crystal system , ab initio quantum chemistry methods , ab initio , materials science , nanophotonics , direct and indirect band gaps , halogen , absorption edge , electronic band structure , absorption (acoustics) , electronic structure , chemical physics , optoelectronics , chemistry , condensed matter physics , computational chemistry , inorganic chemistry , crystal structure , crystallography , physics , molecule , alkyl , organic chemistry , composite material
Mixed lead-halide perovskite films have recently become a subject of intensive study in the nanophotonic community due to their unique optical properties. In this work we present theoretical investigations of the electronic band structure of full inorganic mixed-halide perovskites in a continuous range of chemical compositions. We demonstrate that in the orthorhombic geometry independently on the particular halogen concentrations the optical band gap remains direct, varying in the absolute value, with the fundamental absorption edge corresponding to the high symmetry point Γ of the band structure. This tunability of the optical band gap in inorganic mixed-halide perovskites is highly promising and has various possible nanophotonic and photovoltaic applications.