Regensburg 2022 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 36: Materials and Devices for Quantum Technology 2
HL 36.1: Talk
Thursday, September 8, 2022, 15:00–15:15, H36
Influence of (N,H)-terminated surfaces on stability, hyperfine structure, and zero-field splitting of NV centers in diamond — Wolfgang Körner1, •Reyhaneh Ghassemizadeh1, Daniel Urban1, and Christian Elsässer1,2 — 1Fraunhofer Institute for Mechanics of Materials IWM, Wöhlerstr. 11, 79108 Freiburg, Germany — 2University of Freiburg, Freiburg Materials Research Center (FMF), Stefan-Meier-Straße 21, 79104 Freiburg, Germany
We present a density functional theory analysis of the negatively charged nitrogen-vacancy (NV−) defect complex in diamond located in the vicinity of (111)- or (100)-oriented surfaces with mixed (N,H)-terminations [1]. We assess the stability and electronic properties of the NV− center and study their dependence on the H:N ratio of the surface termination. The formation energy, the electronic density of states, the hyperfine structure and zero-field splitting parameters of an NV− center are analyzed as function of its distance and orientation to the surface. We find stable NV− centers with bulk-like properties at distances of at least ∼8 Å from the surface provided that the surface termination consists of at least 25% substitutional nitrogen atoms. The studied surface terminations have a minor effect on the ground state whereas the NV orientation has major effects. Our results show that axial NV centers near a flat 100% N-terminated (111) surface are the optimal choice for NV-based quantum sensing applications as they are the least influenced by the proximity of the surface.
[1] W. Körner, R. Ghassemizadeh, D. F. Urban, and C. Elsässer, arXiv:2109.12557