First principles study of the Rashba Effect on lead-free organic-inorganic hybrid perovskites (MV)AI3Cl2 (MV = methylviologen, A = Bi, Sb)

Published

July 4, 2022

Author(s)

Winnie Wong-Ng, Chao Wang, Shouyu Wang, Zhifeng Xiao, Wei Zhou, Weifang Liu

Abstract

Ferroelectric organic-inorganic hybrid perovskites (OIHP) with Rashba effect have been considered as new quantum semiconductor materials for physics and materials research in the field of spintronics and optoelectronics. We used first-principles to systematically study the Rashba effect of lead-free OIHP materials, (MV)AI3Cl2 (MV = methylviologen, A = Bi, Sb). The kx-ky Rashba spin splitting was originated from the spin-orbit coupling (SOC) of Bi (Sb) and I atoms and ferroelectric polarization along the z-direction. In addition, polarization can control the amplitude of Rashba spin splitting. The mechanism of the Rashba spin-orbit coupling could originate from the strength of interaction between A and I atoms. Increasing the stretch along the z-direction can enhance the orbital interaction and enhance the Rashba constants of the material. Under the stretch along z-direction, Rashba constant of (MV)BiI3Cl2 can reach 704 meVÅ, which could compete with traditional three-dimensional micro-spin field effect transistors. Therefore, lead-free OIHP (MV)AI3Cl2 will have the potential to become the materials for ferroelectric Rashba-type field effect transistors.

Citation

Physical Chemistry and Chemical Physics

Pub Type

Journals

Download Paper

https://doi.org/10.1039/d2cp02059a

Local Download

Keywords

Rashba Effect, ferroelectric organic-inorganic hybrid perovskites (OIHP), (MV)AI3Cl2 (MV = methylviologen, A = Bi, Sb), DFT calculations

Citation

Wong-Ng, W. , Wang, C. , Wang, S. , Xiao, Z. , Zhou, W. and Liu, W. (2022), First principles study of the Rashba Effect on lead-free organic-inorganic hybrid perovskites (MV)AI3Cl2 (MV = methylviologen, A = Bi, Sb), Physical Chemistry and Chemical Physics, [online], https://doi.org/10.1039/d2cp02059a, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=934325 (Accessed October 13, 2025)