论文标题
准确确定低维半导体中的缺陷电离能：电荷校正的Jellium模型
Accurately Determining Defect Ionization Energy in Low-Dimensional Semiconductors: Charge Corrected Jellium Model
论文作者
论文摘要
低维半导体中缺陷电离能的确定一直是第一原理缺陷计算中的一个长期无法解决的问题，因为基于jellium模型的常用方法引入了材料和真空区域中均匀分布的非物理电荷密度，从而导致了众所周知的差异性缺陷的缺陷形成能力造成的差异问题。在这项工作中，通过考虑缺陷电离的物理过程，我们提出了一种基于jellium模型的电荷校正方法，以替换具有带缘电荷密度的非物理jellium背景电荷密度以处理带电的缺陷。我们证明，我们的方法在物理上有意义，定量准确且技术易于确定缺陷电离能，从而解决了缺陷计算中的长期问题。我们提出的方法可以应用于任何维半导体。
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.
