【摘要】 本文从第一原理出发，用 Ｌｉｎｅａｒｉｚｅｄ－Ｍｕｆｆｉｎ－Ｔｉｎ（ＬＭＴＯ）能带方法对应变超晶格（ＺｎＳｅ）ｎ／（Ｓｉ２）。（１１０）（ｎ＝２～７）进行自洽计算．在此基础上采用冻结势方法计算了应变异质结ＺｎＳｅ／Ｓｉ２（１１０）的价带带阶，得到其理论值为 ０．９３ｅＶ，说明该异质结的价带带阶值较大，由其构成的量子阱对空穴运动有较强的限制作用．更多还原

【Abstract】 The Linearized-Muffin-Tin Obitals（LMTO） method is used to calculate the self-consistent band structure of superlattice （ZnSe）n/（Si₂）.（001）（n = 2 - 7） from first principle theory. On the basis of calculated results, the frozen potential method is adopted to calculate valence band offset of heterostructure ZnSe/Si2（110）. The calculated valence band offset for the heterostructure is 0.93 TV, which is rather large. The calculated results showed that quantum well constructed by the heterojunction will have strong confinement for its hole movement.更多还原