中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
Theoretical investigation of structural, mechanical and electronic properties of GaAs1-xNx alloys under ambient and high pressure

文献类型:期刊论文

作者Li J(李健)1; Han XX(韩修训)1,2; Dong C(董琛)1,3; Fan, Changzeng4; Han XX(韩修训)
刊名Physica B: Condensed Matter
出版日期2017
卷号526页码:1-6
关键词First-principles Calculations Gaas1-xnx Alloys High Pressure Dilute Nitrides n Concentration Band Gap
ISSN号0921-4526
DOI10.1016/j.physb.2017.09.030
英文摘要

Using first-principles total energy calculations, we have studied the structural, mechanical and electronic properties of GaAs1-xNx ternary semiconductor alloys with the zinc-blende crystal structure over the whole nitrogen concentration range (with x from 0 to 1) within density functional theory (DFT) framework. To obtain the ideal band gap, we employ the semi-empirical approach called local density approximation plus the multiorbital mean-field Hubbard model (LDA+U). The calculated results illustrate the varying lattice constants and band gap in GaAs1-xNx alloys as functions of the nitrogen concentration x. According to the pressure dependence of the lattice constants and volume, the higher N concentration alloy exhibits the better anti-compressibility. In addition, an increasing band gap is predicted under 20 GPa pressure for GaAs1-xNx alloys.

学科主题材料科学与物理化学
资助项目光电材料与器件研究组
语种英语
WOS记录号WOS:000414180500001
资助机构the National Natural Science Foundation of China (Grant no. 61376066)
源URL[http://210.77.64.217/handle/362003/22761]  
专题兰州化学物理研究所_清洁能源化学与材料实验室
兰州化学物理研究所_固体润滑国家重点实验室
通讯作者Han XX(韩修训)
作者单位1.Chinese Acad Sci, Lanzhou Inst Chem Phys, Lab Clean Energy Chem & Mat, Lanzhou 730000, Gansu, Peoples R China
2.Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Gansu, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100080, Peoples R China
4.Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Peoples R China
推荐引用方式
GB/T 7714
Li J,Han XX,Dong C,et al. Theoretical investigation of structural, mechanical and electronic properties of GaAs1-xNx alloys under ambient and high pressure[J]. Physica B: Condensed Matter,2017,526:1-6.
APA Li J,Han XX,Dong C,Fan, Changzeng,&韩修训.(2017).Theoretical investigation of structural, mechanical and electronic properties of GaAs1-xNx alloys under ambient and high pressure.Physica B: Condensed Matter,526,1-6.
MLA Li J,et al."Theoretical investigation of structural, mechanical and electronic properties of GaAs1-xNx alloys under ambient and high pressure".Physica B: Condensed Matter 526(2017):1-6.

入库方式: OAI收割

来源:兰州化学物理研究所

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