精确测定低维半导体中缺陷电离能：电荷修正的Jeltron模型
Accurately Determining Defect Ionization Energy in Low-Dimensional Semiconductors: Charge Corrected Jellium Model
摘要：
低维半导体中缺陷电离能的确定一直是第一性原理缺陷计算中一个未解决的问题，这是因为基于Jeltron模型的常用方法在材料和真空区引入了非物理的均匀分布的电荷密度，导致了众所周知的带电缺陷形成能发散问题。本文通过考虑缺陷电离的物理过程，提出了一种基于能带边缘电荷密度代替非物理的能带边缘背景电荷密度的电荷修正方法，来处理带电缺陷。结果表明，该方法具有物理意义、定量准确、技术简单等优点，解决了缺陷电离能计算中的难题.我们提出的方法可以适用于任何尺寸的半导体。
英文摘要：
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.
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