First principles study of the quasi one-dimensional organic–inorganic hybrid perovskites (MV)AI3Cl2 (A = Bi, Sb) as promising candidates for ferroelectric photovoltaic and high-density memory applications

Published

August 20, 2021

Author(s)

Chao Wang, Yunlin Lei, Winnie Wong-Ng, Xingxing Wu, Qiang Gu, Wei Zhou, Shouyu Wang, Weifang Liu

Abstract

Many ferroelectric (FE) organic-inorganic hybrid perovskites (OIHPs) show great promise in the fields of photovoltaic cells and information memory devices. We systematically investigated the FE, optical, and electric properties of quasi-one-dimensional OIHPs (MV)AI3Cl2 (MV=methylviologen, A=Bi,Sb) using density functional theory calculations. The FE polarization mechanism of (MV)AI3Cl2 mainly originates from octahedral distortion along the direction of octahedral chains with the p−p coupling of A3+ cations and I− anions. Due to the loosely coupled FE chains, (MV)BiI3Cl2 and (MV)SbI3Cl2 possess a relatively low energy barrier of polarization switching at the 180° reversal of the FE polarization. The estimated upper limit memory densities of 14.9 and 15.0Tb/cm2 for (MV)BiI3Cl2 and (MV)SbI3Cl2, respectively, hold promise to be applied to high-density FE memory devices. The strong anisotropic optical absorption of (MV)AI3Cl2 is in the visible light region, and its estimated maximum power conversion efficiencies are >23%. The high anisotropic carrier mobility in (MV)AI3Cl2 enhances the separation of electron-hole pairs. Both (MV)BiI3Cl2 and (MV)SbI3Cl2 possess positive piezoelectric effect; therefore, strain design is an effective approach to enhance power conversion efficiency and carrier mobility of (MV)AI3Cl2, leading to experimental design of FE photovoltaic cell.

Citation

Physical Review B

Volume

104

Pub Type

Journals

Download Paper

https://doi.org/10.1103/PhysRevB.104.075138

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Keywords

(MV)AI3Cl2 (A = Bi, Sb) , DFT calculations, 1D organic–inorganic hybrid perovskites, ferroelectric photovoltaic, high-density memory applications

Citation

Wang, C. , Lei, Y. , Wong-Ng, W. , Wu, X. , Gu, Q. , Zhou, W. , Wang, S. and Liu, W. (2021), First principles study of the quasi one-dimensional organic–inorganic hybrid perovskites (MV)AI3Cl2 (A = Bi, Sb) as promising candidates for ferroelectric photovoltaic and high-density memory applications, Physical Review B, [online], https://doi.org/10.1103/PhysRevB.104.075138, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=932194 (Accessed October 14, 2025)