GaN、AlN的形变势和应变层GaN/AlN异质结带阶的计算

Deformation Potentials of GaN and AlN, and Band Offsets at GaN/AlN Heterojunction

本文采用混合基矢从头赝势能带计算方法研究了（００１）界面应变对ＧａＮ、ＡｌＮ应变层的能带、平均键能Ｅｍ和带阶参数Ｅｍｖ的影响．借助于带阶参数形变势的计算，预言了不同生长厚度情况下ＧａＮ／ＡｌＮ应变层异质结价带带阶和导带带阶．

Abstract The effect of strain along orientation on band structure of Zinc blende GaN and AlN, average bond energy E m, and band offset parameters E mv are investigated by the ab initio mixed basis pseudopotentials. When obtaining the deformation potential of E mv for GaN and AlN, the band offsets of strained layer heterojunction GaN/AlN under different growth thicknesses can be predicted.