Open AccessElectronic structures of CsPb(X x Y1–x )3 perovskites
Author(s) -
tapat Wanwieng,
Chaiyawat Kaewmeechai,
Yongyut Laosiritaworn,
Atchara Punya Jaroenjittichai
Publication year - 2019
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 - 10.1088/1742-6596/1380/1/012115
Subject(s) - valence (chemistry) , density functional theory , electronic structure , atom (system on chip) , semiconductor , character (mathematics) , direct and indirect band gaps , condensed matter physics , halide , chemistry , electronic band structure , band gap , materials science , conduction band , atomic physics , physics , computational chemistry , inorganic chemistry , quantum mechanics , geometry , optoelectronics , organic chemistry , mathematics , computer science , embedded system , electron
We investigated electronic structures of CsPb(X x Y 1– x ) 3 perovskites, where X, Y = Cl, Br, or I, and x = 0, 1/3, or 2/3, based on the density functional theory (DFT) with generalized gradient approximation (GGA). The results show that these materials exhibit direct and inverted gaps, in the sense that the character of electronic states near the valence band maximum (VBM) is derived from atomic s-like orbital of Pb and p-like orbital of halide atom, whereas the character of states near the conduction band minimum (CBM) is derived from atomic p-like orbital of Pb in contrast with the electronic band structures of other common semiconductors. Their density of states also indicates that the optical transition in both absorption and luminescence are stronger.