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Revealing the Chemistry between Band Gap and Binding Energy for Lead‐/Tin‐Based Trihalide Perovskite Solar Cell Semiconductors
Author(s) -
Varadwaj Arpita,
Varadwaj Pradeep R.,
Yamashita Koichi
Publication year - 2018
Publication title -
chemsuschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.412
H-Index - 157
eISSN - 1864-564X
pISSN - 1864-5631
DOI - 10.1002/cssc.201701653
Subject(s) - trihalide , semiconductor , band gap , perovskite (structure) , tin , chemistry , solar cell , binding energy , perovskite solar cell , chemical physics , crystallography , inorganic chemistry , materials science , optoelectronics , halide , atomic physics , organic chemistry , physics
Abstract A relationship between reported experimental band gaps (solid) and DFT‐calculated binding energies (gas) is established, for the first time, for each of the four ten‐membered lead (or tin) trihalide perovskite solar cell semiconductor series examined in this study, including CH 3 NH 3 PbY 3 , CsPbY 3 , CH 3 NH 3 SnY 3 and CsSnY 3 (Y=I (3− x ) Br x =1–3 , I (3− x ) Cl x =1–3 , Br (3− x ) Cl x= 1–3 , and IBrCl). The relationship unequivocally provides a new dimension for the fundamental understanding of the optoelectronic features of solid‐state solar cell thin films by using the 0 K gas‐phase energetics of the corresponding molecular building blocks.