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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- Journal of Inorganic Materials
- Vol. 35, Issue 10, 1117 (2020)

1. Different types of graphene oxide structures

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

3. Band structures and density of states (DOS) of different structure models

4. Absorption coefficient of different structure models in which (b-g) the absorption coefficient of graphene and structures in Fig. 1 (a-f)
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Table 1. Bond length in different structures calculated by different pseudopotential functions (nm)
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Table 2. Formation energy with different structures (eV)
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Table 3. Elastic coefficients of graphene oxide with different structures

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