The effects of the impurity distribution on the electrical and optical properties of Cr2+:ZnSe nanowires: First-principles study

被引：14
作者：
Dai, Shenyu [1 ]
Feng, Guoying [1 ]
Zhang, Yuqin [1 ]
Deng, Lijuan [1 ]
Zhang, Hong [1 ]
Zhou, Shouhuan [1 ,2 ]
机构：
[1] Sichuan Univ, Coll Elect & Informat Engn, 24 South Sect 1,Yihuan Rd, Chengdu 610064, Peoples R China
[2] North China Res Inst Electroopt, Beijing 100015, Peoples R China
来源：
RESULTS IN PHYSICS | 2018年 / 8卷
基金：
中国国家自然科学基金;
关键词：
First-principles; Nanowires; Impurity distribution; Cr-doped ZnSe; POTENTIAL APPROACH; CR2+-DOPED ZNSE; CRZNSE LASER; III-V; WURTZITE; POLYTYPISM; STABILITY; CR2+-ZNSE;
D O I：
10.1016/j.rinp.2017.12.075
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The structural, electrical and mid-infrared optical properties of wurtzite structured ZnSe nanowires with different Chromium impurity distribution are investigated using first-principles calculation based on density-functional theory (DFT). The formation energies have been calculated to study the relative stabilities of different Cr doping positions. It is shown that when the Cr doping position shifted from the center to the edge, the splitting energy between T-5(2) and E-5 levels of Cr d-orbitals is decreased and a redshift is observed in the calculated infrared absorption spectra. A probable reason for these effects of the impurity distribution is discussed. (C) 2018 The Authors. Published by Elsevier B.V.
引用
收藏
页码：628 / 632
页数：5
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