Accurately Determining Defect Ionization Energy in Low-Dimensional Semiconductors: Charge Corrected Jellium Model

12 Jan 2020 Zhu Guo-jun Gong Xin-Gao Yang Ji-Hui

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... (read more)

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