TY - JOUR
T1 - The electronic structure of organic-inorganic hybrid perovskite solar cell
T2 - A first-principles analysis
AU - Pan, Yu Yun
AU - Su, Yen Hsun
AU - Hsu, Chuang Han
AU - Huang, Li Wen
AU - Kaun, Chao Cheng
N1 - Funding Information:
This work was partially supported by the Center for Quantum Science and Engineering, National Taiwan University.
Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
Copyright:
Copyright 2016 Elsevier B.V., All rights reserved.
PY - 2016/5/1
Y1 - 2016/5/1
N2 - Using first-principles calculations, we investigate the geometric and electronic structures of organic-inorganic hybrid perovskite, MAPbX3 (MA = CH3NH3+, X = Cl, Br, I), the key materials for the highest efficiency solid-state solar cells. The different halide elements in perovskite compound control the electronic characteristics of the materials, such as their orbitals, density of states and spatial distribution of the charges. We identify the orbitals consisting of the conduction and valence bands. Furthermore, we show that MAPbI3 can produce and transfer more electrons than other hybrid perovskite solar cells do.
AB - Using first-principles calculations, we investigate the geometric and electronic structures of organic-inorganic hybrid perovskite, MAPbX3 (MA = CH3NH3+, X = Cl, Br, I), the key materials for the highest efficiency solid-state solar cells. The different halide elements in perovskite compound control the electronic characteristics of the materials, such as their orbitals, density of states and spatial distribution of the charges. We identify the orbitals consisting of the conduction and valence bands. Furthermore, we show that MAPbI3 can produce and transfer more electrons than other hybrid perovskite solar cells do.
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U2 - 10.1016/j.commatsci.2015.12.015
DO - 10.1016/j.commatsci.2015.12.015
M3 - Article
AN - SCOPUS:84953439393
SN - 0927-0256
VL - 117
SP - 573
EP - 578
JO - Computational Materials Science
JF - Computational Materials Science
ER -