Atomic and Electronic Structures of GaN/ZnO Alloys

被引：46

作者：

Wang, Shuzhi ^{[1
]}

Wang, Lin-Wang ^{[1
]}

机构：

[1] Univ Calif Berkeley, Lawrence Berkeley Lab, Computat Res Div, Berkeley, CA 94720 USA

来源：

PHYSICAL REVIEW LETTERS | 2010年 / 104卷 / 06期

关键词：

SOLID-SOLUTION PHOTOCATALYST; VISIBLE-LIGHT ABSORPTION; HYDROGEN GENERATION; WATER; GAN; ENERGY; ORIGIN;

D O I：

10.1103/PhysRevLett.104.065501

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A new model Hamiltonian is developed to describe the ab initio energy differences of the nonisovalent alloy configurations based on the semiconductor electron counting rule. Monte Carlo simulations using this Hamiltonian show strong short range order of the GaN/ZnO alloy, which has significant effects on its electronic structure. We also predict further reduction of the band gap by increasing the synthesis temperature.

引用

页数：4

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