Ab initio models of amorphous InN

被引：12

作者：

Cai, B. ^{[1
]}

Drabold, D. A. ^{[1
,2
]}

机构：

[1] Ohio Univ, Dept Phys & Astron, Athens, OH 45701 USA

[2] Univ Cambridge Trinity Coll, Cambridge CB2 1TQ, England

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 19期

基金：

美国国家科学基金会;

关键词：

ab initio calculations; amorphous semiconductors; bond angles; density functional theory; electronic structure; III-V semiconductors; indium compounds; vibrational modes; wide band gap semiconductors; BAND-GAP; FILMS;

D O I：

10.1103/PhysRevB.79.195204

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this paper, we present the first structural model of amorphous indium nitride obtained from first-principles simulation. We created a small 64-atom model by quenching from the melt and analyzed a chemically ordered 250-atom model of Mousseau and Barkema. We find that both N and In atoms tend to be fourfold. Upon relaxation, we find no homopolar bonds in the small cell and only one in the 250-atom cell. The topology of the models is analyzed with pair-correlation functions, bond angle distributions, and ring statistics. The vibrational and electronic properties are also obtained. We found that density-functional methods in the local-density approximation predict a very small gap for amorphous InN, similar to the case for crystalline InN.

引用

页数：4

共 20 条

[1] InN, latest development and a review of the band-gap controversy [J].