Regensburg 2022 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 19: Materials and Devices for Quantum Technology 1
HL 19.6: Talk
Wednesday, September 7, 2022, 11:30–11:45, H34
Influence of extended defects on the formation energy, hyperfine structure, and zero-field splitting of NV centers in diamond — Wolfgang Körner1, •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 nitrogen-vacancy (NV) centers in diamond, which are located in the vicinity of extended defects, namely, intrinsic stacking faults, extrinsic stacking faults, and coherent twin boundaries on 111 planes in diamond crystals [1]. Several sites for NV centers close to the extended defects are energetically preferred with respect to the bulk crystal. This indicates that NV centers may be enriched at extended defects. We report the hyperfine structure and zero-field splitting parameters of the NV centers at the extended defects, which typically deviate by about 10% but in some cases up to 90% from their bulk values. Furthermore, we find that the influence of the extended defects on the NV centers is of short range: NV centers that are about three double layers (corresponding to ∼6 Å) away from defect planes already show bulklike behavior.
[1] W. Körner, D. F. Urban, and C. Elsässer, Phys. Rev. B 103, 085305 (2021).