• Journal of Inorganic Materials
  • Vol. 35, Issue 10, 1117 (2020)
Qimin LIN1, Jiangong CUI2, Xin YAN1, Xueguang YUAN1、*, Xiaoyu CHEN1, Qichao LU1, Yanbin LUO1, Xue HUANG3, Xia ZHANG1、*, and Xiaomin REN1
Author Affiliations
  • 1State Key Laboratory of Information Photonics & Optical Communications, Beijing University of Posts and Telecommunications, Beijing 100876, China;
  • 2State Key Laboratory of Dynamic Testing Technology, North University of China, Taiyuan 030051, China
  • 3Beijing Computing Center, Beijing 100094, China
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    DOI: 10.15541/jim20190588 Cite this Article
    Qimin LIN, Jiangong CUI, Xin YAN, Xueguang YUAN, Xiaoyu CHEN, Qichao LU, Yanbin LUO, Xue HUANG, Xia ZHANG, Xiaomin REN. First-principles Study on Electronic Structure and Optical Properties of Single Point Defect Graphene Oxide[J]. Journal of Inorganic Materials, 2020, 35(10): 1117 Copy Citation Text show less
    Different types of graphene oxide structures
    1. Different types of graphene oxide structures
    The charge number of three kinds of different atoms in three structures showing in Fig. 1(d), (e) and (f) (d) Graphene oxide with two carbon-oxygen double bonds and one carbon-oxygen single bond; (e, f) Structure (d) adsorbed with hydrogen on the upper and lower side of the suspended oxygen atom, respectively
    2. The charge number of three kinds of different atoms in three structures showing in Fig. 1(d), (e) and (f) (d) Graphene oxide with two carbon-oxygen double bonds and one carbon-oxygen single bond; (e, f) Structure (d) adsorbed with hydrogen on the upper and lower side of the suspended oxygen atom, respectively
    Band structures and density of states (DOS) of different structure models
    3. Band structures and density of states (DOS) of different structure models
    Absorption coefficient of different structure models in which (b-g) the absorption coefficient of graphene and structures in Fig. 1(a-f)
    4. Absorption coefficient of different structure models in which (b-g) the absorption coefficient of graphene and structures in Fig. 1(a-f)
    *O1-C2O2-C6O3-C12
    LDAd10.1280.1280.137
    d20.1280.1280.136
    e0.1240.1240.138
    f0.1240.1240.137
    GGAd0.1240.1240.133
    e0.1220.1220.139
    f0.1220.1220.138
    Table 1. Bond length in different structures calculated by different pseudopotential functions (nm)
    *(a)(b)(c)(d)(e)(f)
    LDA-12.7-6.1-6.5-13.1-19.6-18.6
    Table 2. Formation energy with different structures (eV)
    *C11C22C12C66
    a1738.991618.45282.751.03
    b1789.571761.01309.151.63
    c1607.47958.73163.940.99
    d2015.111405.41147.001.39
    e1968.65825.43148.48-11.90
    f1846.90710.38240.54-8.83
    Table 3. Elastic coefficients of graphene oxide with different structures
    Qimin LIN, Jiangong CUI, Xin YAN, Xueguang YUAN, Xiaoyu CHEN, Qichao LU, Yanbin LUO, Xue HUANG, Xia ZHANG, Xiaomin REN. First-principles Study on Electronic Structure and Optical Properties of Single Point Defect Graphene Oxide[J]. Journal of Inorganic Materials, 2020, 35(10): 1117
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