Zhaosheng Zhang

TL;DR: The simulations rationalize the observed dependence of excited state lifetime in 2D layered halide perovskites on layer thickness and advance the understanding of the atomistic mechanisms underlying charge-phonon dynamics in nanoscale materials.

TL;DR: It is demonstrated that unsaturated chemical bonds of iodine atoms at perovskite edges is the main driving force for hole localization, and the detailed understanding of the excited state dynamics in the 2D halides generated by the simulations highlights the unique chemical properties of these materials, and provides guidelines for design of efficient and inexpensive solar energy materials.

TL;DR: Time-domain ab initio quantum dynamics calculations show that reorientation of the MA molecules can affect strongly the perovskite emission energy and lifetime and provide a detailed atomistic understanding of excited-state dynamics in MAPbBr3.

TL;DR: Using nonadiabatic molecular dynamics simulations combined with time-domain density functional theory, this paper showed that electron injection from gold nanorods into MoS 2 by the traditional mechanism is still faster than energy relaxation causing charge recombination.

TL;DR: In this article, the authors used ab initio nonadiabatic (NA) molecular dynamics combined with time-domain density functional theory to analyze the 2D Dion-Jacobson (DJ) perovskite and demonstrate that stronger hydrogen bonding interaction and larger octahedral tilting caused significant delocalization of the hole wave function in (4AMP)(MA)Pb2I7 and accelerates the electron-hole recombination by a factor of 5 compared to (3AMP)MA(pbnI3n+1).