【摘要】 在应变异质结价带偏移从头算赝势法的理论计算中,建议一种以平均键能为参考能级的△E_v 值理论计算方法,该方法在以 Si 为衬底、以 Ge 为衬底和自由共度生长等3种不同应变情况的 Si/Ge 异质结价带偏移△E_v 值计算中,分别得到0.731eV、0.243eV 和0.521eV 的计算结果。更多还原

【Abstract】 Based on an ab initio pseudopotentials band structure method,a theoretical approach of tak- ing the average-band energy as a energy reference is suggested to determine the valence-band offsets at Si/ Ge heterojunctions under three different strain conditions:using Si as a substrate,using Ge as a substrate and Si-layer,Ge-layer deforming freely.The results are 0.731eV,0.243eV and 0.521eV respectively,in good agreement with relevant experimental values.更多还原