Determination of Formation and Ionization Energies of Charged Defects in Two-Dimensional Materials

We present a simple and efficient approach to evaluate the formation energy and, in particular, the ionization energy (IE) of charged defects in two-dimensional (2D) systems using the supercell approximation. So far, first-principles results for such systems can scatter widely due to the divergence of the Coulomb energy with vacuum dimension, denoted here as L_{z}. Numerous attempts have been made in the past to fix the problem under various approximations. Here, we show that the problem can be resolved without any such assumption, and a converged IE can be obtained by an extrapolation of the asymptotic IE expression at large L_{z} (with a fixed lateral area S) back to the value at L_{z}=0. Application to defects in monolayer boron nitride reveal that defects in 2D systems can be unexpectedly deep, much deeper than the bulk.