(ZnSe)_n/(Ge_2)_n(110)超晶格的电子结构和光学性质

Abstract

【中文摘要】 用线性Muffin－Tin轨道（LMTO）能带计算方法对匹配超晶格（Znse）n／（Ge2）n（n=2－5）系统进行超元胞自洽计算。在此基础上，用冻结势方法计算该超晶格系统的价带带阶（bandoff－set）；用四面体方法计算了该系统的联合态密度，由此计算了该系统的光学介电函数应部ε2（ω）。计算结果表明，该超晶格系统的价带带阶约为1．44eV。（Znse）n／（Ge）n（110）超晶格的光吸收峰结合了体材料Znse和Ge光吸收峰的特点。 【英文摘要】 Supercell self-consistent calculation of band structure of (ZnSe)n/ (Ge2)n (110) (n = 2-5) has been performed by means of Linear Muffin-Tin Orbitals (LMTO) method. The valence-band offsets of such systems are calculated by frozen potentials method. Their joint density of states has been computed by tetrahedron method and there fore imaginary part of dielectronic function e,(co) of such systems has been obtained. The results show that the valence-band offset of the (ZnSe)n/(Gez)n (110) superlattices is about...