Electronic structure of B-doped diamond: A first-principles study

被引：0
|
作者：
Oguchi, T. [1 ]
机构：
[1] Hiroshima Univ, ADSM, Dept Quantum Matter, Higashihiroshima 7398530, Japan
来源：
SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS | 2006年 / 7卷
关键词：
diamond; boron doping; first-principles calculation; superconductivity; XAS;
D O I：
10.1016/j.stam.2006.03.008
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Electronic structure of B-doped diamond is studied based on first-principles calculations with supercell models for substitutional and interstitial doping at 1.5-3.1 at.% B concentrations. Substitutional doping induces holes around the valence-band maximum in a rigid-band fashion. The nearest neighbor C site to B shows a large energy shift of is core state, which may explain reasonably experimental features in recent photoemission and X-ray absorption spectra. Doping at interstitial T-d site is found to be unstable compared with that at the substitutional site. (c) 2006 NIMS and Elsevier Ltd. All rights reserved.
引用
收藏
页码：S67 / S70
页数：4
相关论文
共 50 条
  • [1] Energetics, electronic properties, and geometries of B-doped diamond: A first-principles study
    Saito, Susumu
    Maeda, Tomohisa
    Miyake, Takashi
    [J]. DIAMOND ELECTRONICS - FUNDAMENTALS TO APPLICATIONS, 2007, 956 : 75 - +
  • [2] The metallicity of B-doped diamond surface by first-principles study
    Lu, C.
    Wang, Z. L.
    Xu, L. F.
    Yang, H. X.
    Li, J. J.
    Gu, C. Z.
    [J]. DIAMOND AND RELATED MATERIALS, 2010, 19 (7-9) : 824 - 828
  • [3] First-principles study of heavily B-doped silicon
    Long, Run
    Dai, Ying
    Huang, Baibiao
    Sun, Xueqin
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2008, 42 (01) : 161 - 167
  • [4] Impurity dimers in superconducting B-doped diamond:: Experiment and first-principles calculations
    Bourgeois, E.
    Bustarret, E.
    Achatz, P.
    Omnes, F.
    Blase, X.
    [J]. PHYSICAL REVIEW B, 2006, 74 (09):
  • [5] Normal and superconducting state properties of B-doped diamond from first-principles
    Boeri, Lilia
    Kortus, Jens
    Andersen, Ole Krogh
    [J]. SCIENCE AND TECHNOLOGY OF ADVANCED MATERIALS, 2006, 7 : S54 - S59
  • [6] The electronic structure, magnetic and optical properties of B-doped CeO2 (111) surface by first-principles
    Han, Rong
    Qi, Mengyu
    Mao, Zhuo
    Lin, Xiang
    Wu, Ping
    [J]. PHYSICS LETTERS A, 2020, 384 (22)
  • [7] The adsorption of CN- on B-doped carbon nanotubes: The first-principles study
    Guo, Peng
    An, Libao
    Zhang, Yan
    [J]. MODERN PHYSICS LETTERS B, 2022, 36 (36):
  • [8] Adsorption of Na on intrinsic, B-doped, N-doped and vacancy graphenes: A first-principles study
    Yao, Li-Hua
    Cao, Mao-Sheng
    Yang, Hui-Jing
    Liu, Xiao-Juan
    Fang, Xiao-Yong
    Yuan, Jie
    [J]. COMPUTATIONAL MATERIALS SCIENCE, 2014, 85 : 179 - 185
  • [9] First principles study on electronic and optical properties of B-doped tetragonal monolayer ZnS
    Tang, Zhaojun
    Li, Xiaohua
    Zhao, Yuying
    Chen, Leiming
    Ren, Fengzhu
    Tang, Shengquan
    [J]. PHYSICS LETTERS A, 2023, 483
  • [10] First-principles Study on Electronic Structure of γ-TiAl Alloy Doped with Y
    Xia Jinjiao
    Liang Wenping
    Miao Qiang
    Ren Beilei
    Han Peide
    [J]. RARE METAL MATERIALS AND ENGINEERING, 2017, 46 (02) : 421 - 426
12345