Dresden 2017 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 9: Focus Session: Two-Dimensional Materials II (joint session DS, HL, TT, organized by HL)

TT 9.10: Talk

Monday, March 20, 2017, 18:00–18:15, POT 81

Optical properties of boron vacancies and boron vacancy complexes in hexagonal boron nitride — •Mažena Mackoit and Audrius Alkauskas — Center for Physical Sciences and Technology, Vilnius, Lithuania

In this work we perform density functional theory calculations of boron vacancies and boron vacancy complexes with oxygen in hexagonal boron nitride. It is shown that interaction with oxygen significantly lowers the formation energy of boron vacancies. Therefore, when oxygen is present, complexes are more likely to occur that bare vacancies. We find that electronic defect states can be of both σ and π type. This gives rise to various possible configurations of ground and excited states. In particular, it is suggested that intra-defect luminescence can be polarized both in- and out-of-plane. We also provide estimates of intra-defect excitation energies and associated Franck-Condon shifts, making the connection with recent experimental observations of single photon emitters in this material.