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- W3138010536 abstract "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$_2$." @default.
- W3138010536 created "2021-03-29" @default.
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- W3138010536 date "2021-06-28" @default.
- W3138010536 modified "2023-10-15" @default.
- W3138010536 title "Role of defects in ultrafast charge recombination in monolayer <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mi>MoS</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>" @default.
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- W3138010536 doi "https://doi.org/10.1103/physrevb.103.235433" @default.
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