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	Effects of Spin-Orbit Coupling on Nonequilibrium Quantum Transport Properties of Hybrid Halide Perovskites
	Liu, Ya-Qing1; Cui, Hong-Liang1,2; Wei, Dongshan2,3
	2018-03-01
摘要	The ground-state properties of organic-inorganic hybrid halide perovskites (OHHP) are significantly affected by spin-orbit coupling (SOC). In this paper, we report on an investigation of the nonequilibrium quantum transport properties of MAPbI(3) (MA = CH3NH3), considering the cases of noncollinear spin polarization including SOC, noncollinear spin polarization excluding SOC, and no spin polarization, using Keldysh nonequilibrium Greens function formalism combined with density functional theory calculations. Our results indicate that the enhancement of nonequilibrium quantum transport properties is largely determined by SOC. The calculated current density for noncollinear spin polarization including SOC is about 1 order of magnitude higher than that for no spin polarization, resulting from the increase of nonequilibrium transmission coefficient in the bias window and the increase of electron density in the conduction band contributed by the p-state of Pb. The results demonstrate that SOC is essential for understanding the nonequilibrium quantum transport properties of OHHP-based devices.
DOI	10.1021/acs.jpcc.7b11407
发表期刊	JOURNAL OF PHYSICAL CHEMISTRY C
ISSN	1932-7447
卷号	122期号:8页码:4150-4155
收录类别	SCI
WOS记录号	WOS:000426802500005
语种	英语