Si－GaP（110）异质结的理论研究

用自洽的半经验紧束缚方法、定域电荷中性条件和散射理论方法研究了Ｓｉ—ＧａＰ（１１０）异质结，得到的主要结果是：ＧａＰ和Ｓｉ表面有相似的电子特性；由此构成的界面只显示了弱的相对于相应体的相互作用的微扰；在Ｓｉ／ＧａＰ（１１０）界面有不同于其他异质结的、由Ｓｉ－ＧａＰ界面态引起的界面势；两个半无限晶体构成的Ｓｉ一ＧａＰ（１１０）异质结的能带偏移为０．４３ｅＶ．

Theoretical study of Si- GaP(110) heterojunction

The Si-GaP (110) heterojunction has been studied using the self-consistent semiempirical tight-binding method combined with a local charge neutrality condition and the scattering theoretical method. The most important conclusions are:the GaP and Si surfaces have similar electronic properties,the interface between the two shows only a weak perturbation relative to their bulk interactons, the Si/GaP(110) interface shows that the interface potential induced by Si-GaP interface states is different from that of the other heterojunctions, the band offset of the interface between two semi-infinite Si and GaP crystals is 0.43 eV.