First-Principles Study of Novel Two-Dimensional (C4H9NH3)2PbX4Perovskites for Solar Cell Absorbers.
Low-dimensional perovskites (A2BX4), in which the A cations are replaced by different organic cations, may be used for photovoltaic applications. In this contribution, we systematically study the two-dimensional (2D) (C4H9NH3)2PbX4(X═Cl, Br and I) hybrid perovskites by density functional theory (DFT). A clear structures-properties relationship, with the photophysical characteristics directly related to the dimensionality and material compositions, was established. The strong s-p antibonding couplings in both bulk and monolayer (C4H9NH3)2PbI4lead to low effective masses for both holes (mh*) and electrons (me*). However, mh* increases in proportion to the decreasing inorganic layer thickness, which eventually leads to a slightly shifted band edge emission found in 2D perovskites. Notably, the 2D (C4H9NH3)2PbX4perovskites exhibit strong optical transitions in the visible light spectrum, and the optical absorption tunings can be achieved by varying the compositions and the layer thicknesses. Such work paves an important way to uncover the structures-properties relationship in 2D perovskites.
Beijing Computational Science Research Center, Beijing 100193, People's Republic of China.
Da
http://orcid.org/0000-0002-4512-7860
D
Wang
Beijing Computational Science Research Center, Beijing 100193, People's Republic of China.|International Center for Quantum Materials (ICQM) and School of Physics, Peking University , Beijing, 100871, People's Republic of China.
Bo
B
Wen
Beijing Computational Science Research Center, Beijing 100193, People's Republic of China.
Ya-Nan
YN
Zhu
Beijing Computational Science Research Center, Beijing 100193, People's Republic of China.
Chuan-Jia
CJ
Tong
Beijing Computational Science Research Center, Beijing 100193, People's Republic of China.
Zhen-Kun
ZK
Tang
Beijing Computational Science Research Center, Beijing 100193, People's Republic of China.
Li-Min
http://orcid.org/0000-0003-3925-5310
LM
Liu