Can I read Role of defects in ultrafast charge recombination in monolayer MoS$_2$ on EtoBox?

Role of defects in ultrafast charge recombination in monolayer MoS$_2$ by Esteban-Puyuelo, Raquel; Sanyal, Biplab is a scholarly article available to read on EtoBox.

What is Role of defects in ultrafast charge recombination in monolayer MoS$_2$ about?

In this work, we have systematically studied the role of point defects in the recombination time of monolayer MoS$_2$ using time-dependent ab initio non-adiabatic molecular dynamics simulations. Various types of point defects, such as S vacancy, S interstitial, Mo vacancy and Mo interstitial have been considered. We show that defects strongly accelerate the electron-hole recombination, especially interstitial S atoms do that by 3 orders of magnitude higher compared to pristine MoS$_2$. Mo defects (both vacancy and interstitial) introduce a multitude of de-excitation pathways via various defect levels in the energy gap. The results of this study provide some fundamental understanding of photoinduced de-excitation dynamics in presence of defects in highly technologically relevant 2D MoS$_2$.

Author

Esteban-Puyuelo, Raquel; Sanyal, Biplab

Published

2021

Language

EN