Dresden 2026 – scientific programme
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O: Fachverband Oberflächenphysik
O 71: 2D Materials: Electronic structure, excitations, etc. – Poster (joint session O/TT)
O 71.7: Poster
Wednesday, March 11, 2026, 18:00–20:00, P2
Strain Engineering Single Photon Emission in hBN and MoS2 Monolayers using First Principles — •Paulina Chodyra, Chengcheng Xiao, Johannes Lischner, and Arash Mostofi — Departments of Physics and Materials and the Thomas Young Center for Theory and Simulation of Materials, Imperial College London, London SW7 2AZ, U.K
Point defects in monolayer hexagonal boron nitride (hBN) and molybdenum disulphide (MoS2) are promising single-photon emitters (SPEs) for quantum technologies due to their potential for room-temperature operation and high photon emission efficiency. In this work we use density-functional theory calculations to investigate the nitrogen antisite-vacancy complex (NB VN) and boron vacancy (VB) in hBN, and the sulphur vacancy (VS) in MoS2. We calculate the defect formation energy of different charge states of these defects as a function of biaxial strain and electronic chemical potential. For the charge states that are likely candidates for SPE, we find that their stability can be enhanced via application of biaxial strain. Furthermore, the range of electronic chemical potential over which these charge states are stable can also be increased. These findings can provide predictive design rules for strain-engineered SPEs with improved resilience against electrostatic fluctuations. It also establishes our first steps toward an accelerated discovery of stable SPEs across 2D materials, where DFT-derived stability criteria combined with optical absorption and emission spectra could enable a deeper understanding of SPE operation under realistic conditions.
Keywords: Defects; Single-photon emitters; 2D materials; Quantum technologies; Strain