Role of defects in ultrafast charge recombination in monolayer MoS2

Article

关键词: MOLECULAR-DYNAMICS;    PYXAID PROGRAM;    QUANTUM;    STATE;    RELAXATION;    ELECTRON;   

DOI  :  10.1103/PhysRevB.103.235433

来源: SCIE

【 摘 要 】

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 .

【 授权许可】

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