SurfaceScience21 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 78: Poster Session VI: 2D Materials: Electronic structure, excitations, etc. II
O 78.5: Poster
Mittwoch, 3. März 2021, 13:30–15:30, P
Optoelectronic properties of point defects in hBN — •Alexander Kirchhoff, Thorsten Deilmann, Peter Krüger, and Michael Rohlfing — Westfälische Wilhelms-Universität Münster, 48149 Münster, Germany
While pristine hexagonal boron nitride (hBN) is a wide-gap insulator, its point defects are discussed as light emitters in the visible optical spectrum. In this study, we examine two substitutional carbon impurities, CN and CB, the nitrogen vacancy V N, the divacancy VNB and a carbon substitution with a nitrogen vacancy adjacent to it, CBVN, in a hBN monolayer from an ab initio approach, via the GW/BSE approximation. Our results show deep defect states and defect-related excitations with energies in the visible regime. We present a detailed analysis of their spatial structure and energetic composition.