Boron nitride (BN) is a promising material for bright single photon source with applications in optical quantum technologies. The photoluminescence properties of BN can be modulated by optimizing the size and dopant characteristics of BN quantum dots. This work presents a systematic investigation of emission characteristics of BN quantum dots in the size range of 1-5 nm. The electron-hole binding energies and radiative and non-radiative electron-hole recombination rates were calculated for dots in the size range of 1-5 nm. First-principles quantum mechanical calculations were performed using the frequency-dependent geminal screened electron-hole interaction kernel (FD-GSIK) method and the recombination probability was evaluated from the correlated electron-hole reduced density matrix. The FD-GSIK method is a real-space method that uses an explicitly-correlated operator to include many-body quasiparticle correlation effect in the electronically excited state calculation. The scaling of electron-hole binding energies and electron-hole recombination probability as a function of dot size will be presented and the impact of surface defects on radiative electron-hole recombination will be discussed.

Computational investigation of radiative and non-radiative electron-hole recombination rates in boron nitride quantum dots

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