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CPP 26: Frontiers in Electronic-Structure Theory - Focus on Electron-Phonon Interactions II (joint session O/CPP/DS/HL)
CPP 26.5: Vortrag
Montag, 16. März 2020, 16:00–16:15, GER 38
Ab initio study of nonradiative recombination for defects in MoS2 via multiphonon emission — •Simone Manti1, Lukas Razinkovas2, Audrius Alkauskas2, and Kristian Thygesen1 — 1Computational Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, Kongens Lyngby, Denmark — 2Center for Physical Sciences and Technology (FTMC), Vilnius, Lithuania
Carrier capture at point defects determines the lifetime of charge carriers and is therefore a very important process for both electronic and opto-electronic devices. The general theory of nonradiative recombination via the so-called multiphonon emission is rather well established, but most studies to date have mainly focused on the description in bulk materials. In this work, we investigate nonradiative carrier capture for a prototypical 2D material, molybdenum disulphide MoS2. Multiphonon emission is governed by (i) electron-phonon coupling between the band edge states and defect states and (ii) the change in the defect geometry upon carrier capture. Our results provide a preliminary description for nonradiative electron capture at sulphur vacancies in monolayer MoS2. In particular, we reveal the important role of the Jahn-Teller effect on the capture process.