Theory of Charge Transfer Between Two Defects in a Wide-Bandgap Semiconductor

Charge traps in the semiconductor bulk lead to difficulty in determining the electric field within wide-bandgap semiconductors. Given the large number of charge-trap candidates in the bulk, they are generally treated qualitatively or using generalized models. An accurate determination of the electric field within a wide-bandgap semiconductor is nonetheless important in predicting the operation of semiconductor devices and the performance of solid-state single-photon emitters embedded within the semiconductor devices. In this work, based on density-functional theory (DFT) and the theory of band bending, we quantitatively capture the average electric field measured at the location of NV^- centers at the ¹⁵N⁺ average implantation depth of d = 35 nm for the commonly used oxygen-terminated diamond (see [D. A. Broadway et al., Nature Electronics 1, 502 (2018)]). We find that this average electric field is primarily determined by the neighboring substitutional N. Our work has the potential to aid in improving both the functioning of semiconductor devices and the performance of single-photon emitters embedded within the semiconductor devices.