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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。
In the theoretical calculation of ab initio pseudopotential method, a theoretical calculation method of ΔE_v value based on the average bond energy is proposed. This method uses Si as substrate and Ge as Substrate and the free co-growth of three different strain conditions Si / Ge heterojunction valence band △ E_v value of the calculation, were 0.731eV, 0.243eV and 0.521eV results.