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采用基于原子球近似下线性Ｍｕｆｉｎ－Ｔｉｎ轨道（ＬＭＴＯ－ＡＳＡ）的平均键能计算方法，研究了以ＺｎＳｘＳｅ１－ｘ为衬底，沿（００１）方向外延生长的应变层异质结ＺｎＳ／ＺｎＳｅ、ＺｎＳ／ＺｎＳｘＳｅ１－ｘ和ＺｎＳｅ／ＺｎＳｘＳｅ１－ｘ的价带带阶值ΔＥｖ（ｘ）．研究表明，ΔＥｖ（ｘ）值随衬底合金组分ｘ单调变化．且两者的关系是非线性的．在此计算结果与其它理论计算和实验结果符合较好．
Using the average bond energy calculation method based on LMTO-ASA in atomic sphere approximation, the strain-level heterojunction ZnS / ZnSe epitaxially grown in the (001) direction with ZnSxSe1-x as substrate was studied. The valence band level ΔEv (x) of ZnS / ZnSxSe1-x and ZnSe / ZnSxSe1-x. The results show that the value of ΔEv (x) changes monotonously with the base alloy composition x. And the relationship between the two is nonlinear. The calculation results are in good agreement with other theoretical calculations and experimental results.