DASP:Defect and Dopant ab-initio Simulation Package

• 作者: Menglin Huang Zhengneng Zheng Zhenxing Dai Xinjing Guo Shanshan Wang Lilai Jiang Jinchen Wei Shiyou Chen
• 来源期刊: 半导体学报（英文版）
• 年，卷（期）: 2022,（4）
• 所属期刊栏目: ARTICLES
• 页码范围: 87-100
• 页数: 14页
• 语种: 英文
• DOI: 10.1088/1674-4926/43/4/042101

摘要

In order to perform automated calculations of defect and dopant properties in semiconductors and insulators,we de-veloped a software package,the Defect and Dopant ab-initio Simulation Package(DASP),which is composed of four modules for calculating:(ⅰ)elemental chemical potentials,(ⅱ)defect(dopant)formation energies and charge-state transition levels,(ⅲ)de-fect and carrier densities and(ⅳ)carrier dynamics properties of high-density defects.DASP uses the materials genome data-base for quick determination of competing secondary phases when calculating the elemental chemical potential that stabil-izes compound semiconductors.DASP calls the ab-initio software to perform the total energy,structural relaxation and electron-ic structure calculations of the defect supercells with different charge states,based on which the defect formation energies and charge-state transition levels are calculated.Then DASP can calculate the equilibrium densities of defects and electron and hole carriers as well as the Fermi level in semiconductors under different chemical potential conditions and growth/working tem-perature.For high-density defects,DASP can calculate the carrier dynamics properties such as the photoluminescence(PL)spec-trum and carrier capture cross sections which can interpret the deep level transient spectroscopy(DLTS).Here we will show three application examples of DASP in studying the undoped GaN,C-doped GaN and quasi-one-dimensional SbSel.