Accurately Determining Defect Ionization Energy in Low-Dimensional Semiconductors: Charge Corrected Jellium Model (2001.03895v1)

Abstract: Determination of defect ionization energy in low-dimensional semiconductors has been a long-standing unsolved problem in first-principles defect calculations because the commonly used methods based on jellium model introduce an unphysical charge density uniformly distributed in the material and vacuum regions, causing the well-known divergence issue of charged defect formation energies. Here in this work, by considering the physical process of defect ionization, we propose a charge correction method based on jellium model to replace the unphysical jellium background charge density with the band edge charge density to deal with charged defects. We demonstrate that, our method is physically meaningful, quantitatively accurate and technically simple to determine the defect ionization energies, thus solving the long-standing problem in defect calculations. Our proposed method can be applied to any dimensional semiconductors.