一种基于第一性原理的4H-SiC结构缺陷计算模型

Model of Simulatations of Structure Defects in 4H-SiC With First-priniciples Calculation

本文运用基于密度泛函理论(DFT)的第一性原理计算方法,根据原子尺度上的缺陷特性研究了4H-SiC的位错结构模型,并对4H-SiC基面位错的结构进行分析,建立了一种模型。文章简要介绍了4H-SiC材料中结构缺陷的分子动力学模拟方法,势能模型及主要技术细节。

In this paper, Based on the first-priniciples calculation （DF-f）, I have proposed a new defects model that can use to analysis state density, band gap structure and transform of BPDS in the 4H-SiC bomoepitaxial layers, Which lead to improve capability of SiC p-i-n diodes . Also, Article briefly describes the structure defects in 4H-SiC with molecular dynamics simulation method, potential energy model and mostly technique details.