First principles investigation of geometrical and electronic structure of semiconductor Fe1-xCoxSi2

被引：0
|
作者：
Yan, Wan-Jun [1 ]
Zhou, Shi-Yun [1 ]
Gui, Fang [1 ]
Zhang, Chun-Hong [1 ]
Guo, Xiao-Tian [1 ]
Yang, Yong [1 ]
机构：
[1] An Shun Univ, Dept Phys & Elect Sci, An Shun 561000, Peoples R China
来源：
OPTOELECTRONIC MATERIALS, PTS 1AND 2 | 2010年 / 663-665卷
关键词：
Doped beta-FeSi(2); Geometrical structure; Electronic structure; First principle; IRON DISILICIDE; BETA-FESI2;
D O I：
10.4028/www.scientific.net/MSF.663-665.592
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
The electronic structure and optical properties of Fe(1-x)Co(x)Si(2) have been studied using the first principle plane-wave pseudo-potential based on the density function theory. Substitutional doping is considered with Co concentrations of x=0.0625, 0.125, 0.1875 and 0.25, respectively. The calculated results show that the volume of beta-FeSi(2) increase and the band gap decrease with increasing of Co.
引用
收藏
页码：592 / 595
页数：4
相关论文
共 50 条
  • [41] First-principles investigation of cohesive energy and electronic structure in vanadium phosphides
    杨振华
    王先友
    苏旭平
    Journal of Central South University, 2012, 19 (07) : 1796 - 1801
  • [42] First-Principles Investigation on the Structure and Electronic Properties of SrBPO5
    Jiang, Jiqiong
    Le, Shangwang
    Zou, Zhengguang
    Li, Yanwei
    FERROELECTRICS, 2019, 549 (01) : 276 - 282
  • [43] First principles investigation of the electronic structure of the iron carbide cation, FeC+
    Tzeli, D
    Mavridis, A
    JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (41): : 9249 - 9258
  • [44] First-principles investigation of cohesive energy and electronic structure in vanadium phosphides
    Yang Zhen-hua
    Wang Xian-you
    Su Xu-ping
    JOURNAL OF CENTRAL SOUTH UNIVERSITY, 2012, 19 (07) : 1796 - 1801
  • [45] First-principles investigation of cohesive energy and electronic structure in vanadium phosphides
    Zhen-hua Yang
    Xian-you Wang
    Xu-ping Su
    Journal of Central South University, 2012, 19 : 1796 - 1801
  • [46] First-principles investigation of the structure, energetics, and electronic properties of Ru/HfO2 interfaces
    Mukhopadhyay, Atashi B.
    Sanz, Javier Fdez
    Musgrave, Charles B.
    JOURNAL OF PHYSICAL CHEMISTRY C, 2007, 111 (26): : 9203 - 9210
  • [47] A first-principles investigation of interfacial properties and electronic structure of SiO2/Al interface
    Zhang, Wenlong
    Xiao, Daihong
    Ding, Dongyan
    COMPUTATIONAL MATERIALS SCIENCE, 2021, 188
  • [48] SEMICONDUCTOR-METAL TRANSITION IN FE1-XCOXSI SOLID-SOLUTIONS
    ROMASHOVA, LF
    KRENTSIS, RP
    GELD, PV
    FIZIKA TVERDOGO TELA, 1980, 22 (02): : 621 - 623
  • [49] Investigation on the effects of native defects on electronic structure in MgB2 by first-principles calculation
    Wang, Chengduo
    Qiu, Hai
    Inoue, Tadanobu
    Yao, Qiwen
    Ma, Yanwei
    COMPUTATIONAL MATERIALS SCIENCE, 2014, 90 : 153 - 156
  • [50] First-principles study of the geometrical and electronic structures of InnN2 (n=1-10) clusters
    Zhang, Wen-qing
    Liu, Tai-gang
    Bai, Yan-zhi
    COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2012, 986 : 57 - 62
12345