应变层异质结ZnS/ZnSe、ZnS/ZnS_xSe_(1-x)和ZnSe/ZnS_xSe_(1-x)价带带阶的研究

VALENCE BOND OFFSETS OF STRAINED HETEROJUNCTION ZnS/ZnSe, ZnS/ZnS x Se 1- x AND ZnSe/ZnS x Se 1- x

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．

The valence band offset Δ E v( x ) at strained ZnS/ZnSe, ZnS/ZnS x Se 1- x and ZnSe/ZnS x Se 1- x (001) interfaces as a function of the alloy composition x of ZnS x Se 1- x substrates are studied, usting the average bond energy theory based on LMTO ASA method. It is shown that the variation of Δ E v (x) with x is monotonous and nonlinear to some extent. The calculation results are rather good compared with the theoretical and experimental data previously reported.