期刊论文

Prezhdo, Oleg, V;Akimov, Alexey, V

英文

ACS Energy Letters

2380-8195

2018

3

9

2159-2166

10.1021/acsenergylett.8b01226

A.V.A. acknowledges support of the University at Buffalo, SUNY (Award Number 57333). O.V.P. acknowledges support of the U.S. National Science Foundation (Award CHE-1565704). L.Z. acknowledges support of the U.S. Department of Energy through the LANL/LDRD Program and the Center for Nonlinear Studies for this work. The simulations were performed at the University of Southern California’s Center for High-Performance Computing (hpcc.usc.edu).

本校为第一机构

In this work, we study the role of spin-orbit coupling (SOC) in nonradiative relaxation of hot electrons and holes in methylammonium lead perovskite, MAPbI3. For this purpose, we have developed the nonadiabatic molecular dynamics method with two-component spinor wave functions that are solutions of the relativistic Kohn-Sham (KS) equations. We find that SOC enhances contributions of Pb(px) and Pb(py) orbitals to the conduction and valence bands. As a result, the KS orbitals become more sensitive to nuclear motions, leading to the increased nona...