Prediction of an extremely long exciton lifetime in a Janus-MoSTe monolayer

Nanoscale
Hao JinYing Dai

Abstract

The electron-hole separation efficiency is a key factor that determines the performance of two-dimensional (2D) transition metal dichalcogenides (TMDs) and devices. Therefore, searching for novel 2D TMD materials with a long timescale of carrier lifetime has become one of the most important topics. Here, based on time-domain density functional theory (TD-DFT), we propose a brand new TMD material, namely Janus-MoSTe, which exhibits a strong built-in electric field. Our results show that in the Janus-MoSTe monolayer, the exciton consisting of an electron and hole has a relatively wide spatial extension and low binding energy. In addition, a slow electron-hole recombination process is observed, with a timescale on the order of 1.31 ns, which is even comparable to those of van der Waals (vdW) heterostructures. Further analysis reveals that the extremely long timescale for electron-hole recombination could be ascribed to the strong Coulomb screening effect as well as the small overlap of wavefunctions between electrons and holes. Our findings establish the built-in electric field as an effective factor to control the electron-hole recombination dynamics in TMD monolayers and facilitate their future applications in light detection an...Continue Reading

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Citations

Jul 3, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Wenhui WanYong Liu
Oct 30, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Brendan Smith, Alexey V Akimov
Sep 26, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Huating LiuJianxin Zhong
Dec 11, 2020·Light, Science & Applications·Yuhan WangFengqiu Wang
Apr 3, 2020·The Journal of Physical Chemistry Letters·Hao JinYa-Dong Wei
Jan 7, 2021·Nano Letters·Ting ZhengHui Zhao
Sep 19, 2020·Journal of the American Chemical Society·Kunyan ZhangShengxi Huang

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Methods Mentioned

BETA
irradiate

Software Mentioned

NEGF
DFT
PYXAID
Vienna ab initio simulation package ( VASP )
MoSTe
Janus

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