AlSb（110）基外延生长Bi薄膜的第一性原理研究

摘要

Using The first principle method that based on density functional theory ,we investigated the energy band structure of 1 6 monolayer Bi films epitaxied on AlSb(110) ,and calculated the band gap .The calculated results indicated that there exists odd even oscillatory nonmetal metal transitions ,the 1 and 3 monolayer (ML) coverages are nonmetallic while 2 ,4 ,and higher ML coverages turn to metallic .%用基于密度泛函理论的第一性原理方法研究了在A lS b （110）衬底表面外延生长1～6层Bi薄膜的能带结构，计算了它们的带隙。研究发现，不同厚度的Bi薄膜显示出传导性质的奇偶振荡，1层和3层显示出非金属性质，2层和4层及更高的层数转变为金属性质。