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Point defects in hexagonal boron nitride (hBN) are promising candidates assingle-photon emitters (SPEs) in nanophotonics and quantum informationapplications. The precise control of SPEs requires in-depth understanding oftheir optoelectronic properties. However, how the surrounding environment ofhost materials, including number of layers, substrates, and strain, influencesSPEs has not been fully understood. In this work, we study the dielectricscreening effect due to the number of layers and substrates, and the straineffect on the optical properties of carbon dimer and nitrogen vacancy defectsin hBN from first-principles many-body perturbation theory. We report that theenvironmental screening causes lowering of the GW gap and exciton bindingenergy, leading to nearly constant optical excitation energy and excitonradiative lifetime. We explain the results with an analytical model startingfrom the BSE Hamiltonian with Wannier basis. We also show that opticalproperties of quantum defects are largely tunable by strain with highlyanisotropic response, in good agreement with experimental measurements. Ourwork clarifies the effect of environmental screening and strain onoptoelectronic properties of quantum defects in two-dimensional insulators,facilitating future applications of SPEs and spin qubits in low-dimensionalsystems.

Effect of Environmental Screening and Strain on Optoelectronic Properties of Two-Dimensional Quantum Defects