Ran Shi

TL;DR: By ab initio quantum dynamics simulations, it is demonstrated that edges of the CH3NH3PbBr3 perovskite create shallow trap states that mix well with the valence and conduction bands of the bulk and therefore support mobile charge carriers.

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).

TL;DR: Using nonadiabatic molecular dynamics and time-domain density functional theory, the authors demonstrate that the DY− center forms a deep, highly localized hole trap, which accelerates nonradiative relaxation tenfold and is responsible for 90% of carrier losses.

TL;DR: This study reveals the atomistic mechanisms of suppressed recombination dependence on Sn doping concentration, providing a new way for design of high performance mixed perovskites.

TL;DR: In this article, the atomic mechanisms responsible for nonradiative electron-hole recombination in orthorhombic-, tetragonal-, and cubic MAPbI3 were established.