Why Chemical Vapor Deposition Grown MoS2 Samples Outperform Physical Vapor Deposition Samples: Time-Domain ab Initio Analysis

Nano Letters
Linqiu LiOleg V Prezhdo

Abstract

Two-dimensional transition metal dichalcogenides (TMDs) have drawn strong attention due to their unique properties and diverse applications. However, TMD performance depends strongly on material quality and defect morphology. Experiments show that samples grown by chemical vapor deposition (CVD) outperform those obtained by physical vapor deposition (PVD). Experiments also show that CVD samples exhibit vacancy defects, while antisite defects are frequently observed in PVD samples. Our time-domain ab initio study demonstrates that both antisites and vacancies accelerate trapping and nonradiative recombination of charge carriers, but antisites are much more detrimental than vacancies. Antisites create deep traps for both electrons and holes, reducing energy gaps for recombination, while vacancies trap primarily holes. Antisites also perturb band-edge states, creating significant overlap with the trap states. In comparison, vacancy defects overlap much less with the band-edge states. Finally, antisites can create pairs of electron and hole traps close to the Fermi energy, allowing trapping by thermal activation from the ground state and strongly contributing to charge scattering. As a result, antisites accelerate charge recombinat...Continue Reading

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Citations

Feb 18, 2020·The Journal of Chemical Physics·Zhaosheng ZhangOleg V Prezhdo
May 17, 2019·The Journal of Chemical Physics·Xin ZhouOleg V Prezhdo
Aug 6, 2020·The Journal of Chemical Physics·Yaqing WeiOleg V Prezhdo
Aug 11, 2020·The Journal of Chemical Physics·Sraddha AgrawalDhara J Trivedi
Feb 26, 2021·The Journal of Physical Chemistry Letters·Lili ZhangJin Zhao
May 1, 2021·Nanomaterials·Olubunmi O AyodeleTetyana Ignatova
Nov 23, 2019·The Journal of Physical Chemistry Letters·Yating YangOleg V Prezhdo
Sep 3, 2019·The Journal of Physical Chemistry Letters·Bing SongChiYung Yam
May 20, 2020·The Journal of Physical Chemistry Letters·Jinlu HeOleg V Prezhdo
Jun 28, 2019·The Journal of Physical Chemistry Letters·Wei LiOleg V Prezhdo
Aug 17, 2019·The Journal of Physical Chemistry. a·Xiao-Ying XieGanglong Cui
Sep 26, 2019·The Journal of Physical Chemistry Letters·Lili ZhangJin Zhao
Sep 27, 2019·The Journal of Physical Chemistry Letters·Wei LiOleg V Prezhdo
Feb 6, 2020·The Journal of Physical Chemistry Letters·Teng-Fei LuOleg V Prezhdo
Oct 24, 2019·The Journal of Physical Chemistry Letters·Guoqing ZhouOleg V Prezhdo
Nov 22, 2018·The Journal of Physical Chemistry. a·Xiang-Yang LiuGanglong Cui
Sep 28, 2018·The Journal of Physical Chemistry Letters·Peymon ZereshkiHui Zhao
Nov 6, 2018·ACS Applied Materials & Interfaces·Tri Khoa NguyenYong Soo Kim
May 9, 2019·The Journal of Physical Chemistry Letters·Yeonsig NamOleg V Prezhdo

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