Journal
PHYSICAL REVIEW B
Volume 103, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.103.235433
Keywords
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Funding
- Swedish Research Council [2016-05366, 2017-05447]
- STINT Initiation Grant Program [IB2015-6063]
- Strategic Research Council (SSF) [ICA16-0037]
- Swedish Research Council [2017-05447] Funding Source: Swedish Research Council
- Swedish Foundation for Strategic Research (SSF) [ICA16-0037] Funding Source: Swedish Foundation for Strategic Research (SSF)
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This study systematically investigated the role of point defects in the recombination time of monolayer MoS2, demonstrating that defects significantly accelerate electron-hole recombination, especially interstitial S atoms. Mo defects introduce multiple de-excitation pathways via various defect levels in the energy gap, providing fundamental understanding of photoinduced de-excitation dynamics in 2D MoS2 with defects.
In this paper, we have systematically studied the role of point defects in the recombination time of monolayer MoS2 using time-dependent ab initio nonadiabatic 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 three orders of magnitude higher compared to pristine MoS2. 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 MoS2 .
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