Corrections on formation energies and eigenvalues of point defect calculations in two-dimensional materials

When applying two-dimensional materials in advanced electronics, catalysts, and quantum computing, point defects play crucial roles. However, experimentally determining the local structures and charge states of these defects is challenging, and the use of first-principles calculations is beneficial. Yet the number of studies in this area remains limited compared to those on three-dimensional materials, which is primarily due to difficulties in corrections related to finite model sizes. In this study, we introduce a method to automate these corrections and to reduce computational costs. Furthermore, we explore the impact of ill-defined dielectric profiles on the corrections and demonstrate that the selection of the profiles potentially affects the corrections for defects far from the surfaces significantly. We also illustrate how to correct the eigenvalues of host-derived orbitals in calculations of charged defects.