Band structure and stability of zinc-blende-based semiconductor polytypes

被引：81

作者：

Wei, SH ^{[1
]}

Zhang, SB ^{[1
]}

Zunger, A ^{[1
]}

机构：

[1] Natl Renewable Energy Lab, Golden, CO 80401 USA

来源：

PHYSICAL REVIEW B | 1999年 / 59卷 / 04期

关键词：

D O I：

10.1103/PhysRevB.59.R2478

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Using a first-principles generalized one-dimensional Ising model we have studied the band structure and stability of two types of zinc-blende-based polytype series: type-a GaInP2, and type-b CuInSe2. The interaction parameters for the formation energy are found to be short range, while the convergence is slower for the band-gap and conduction-band energies of the type-a GaInP2 polytypes. We predict that the CuAu-like phase can coexist in nominally chalcopyrite CuInSe2 and CuInS2, while such coexistence is less likely in CuGaSe2. We also predict that type-II band alignment can exist between different ordered type-a GaInP2 polytypes, despite that the band alignment between ordered and disordered GaInP2 are predicted to be type I. [S0163-1829(99)51804-3].

引用

页码：R2478 / R2481

页数：4

共 23 条

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