Highly stable two-dimensional graphene oxide：Electronic properties of its periodic structure and optical properties of its nanostructures

According to first principle simulations, we theoretically predict a type of stable single-layer graphene oxide（C_2O）.Using density functional theory（DFT）, C_2O is found to be a direct gap semiconductor. In addition, we obtain the absorption spectra of the periodic structure of C_2O, which show opti...

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Bibliographic Details
Published inChinese physics B Vol. 27; no. 2; pp. 533 - 539
Main Author 张琴;张红;程新路
Format Journal Article
LanguageEnglish
Published 01.02.2018
Subjects
光性质;电子性质;稳定;结构;周期;氧化物;吸收光谱;二维
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Summary:According to first principle simulations, we theoretically predict a type of stable single-layer graphene oxide（C_2O）.Using density functional theory（DFT）, C_2O is found to be a direct gap semiconductor. In addition, we obtain the absorption spectra of the periodic structure of C_2O, which show optical anisotropy. To study the optical properties of C_2O nanostructures, time-dependent density functional theory（TDDFT） is used. The C_2O nanostructure has a strong absorption near 7 eV when the incident light polarizes along the armchair-edge. Besides, we find that the optical properties can be controlled by the edge configuration and the size of the C_2O nanostructure. With the elongation strain increasing, the range of light absorption becomes wider and there is a red shift of absorption spectrum.
Bibliography:Qin Zhang1, Hong Zhang1,2, and Xin-Lu Cheng2（ 1 College of Physical Science and Technology, Sichuan University, Chengdu 610065, China 2 Key Laboratory of High Energy Density Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610065, China）
two-dimensional（2D） materials graphene oxide surface plasmons
According to first principle simulations, we theoretically predict a type of stable single-layer graphene oxide（C_2O）.Using density functional theory（DFT）, C_2O is found to be a direct gap semiconductor. In addition, we obtain the absorption spectra of the periodic structure of C_2O, which show optical anisotropy. To study the optical properties of C_2O nanostructures, time-dependent density functional theory（TDDFT） is used. The C_2O nanostructure has a strong absorption near 7 eV when the incident light polarizes along the armchair-edge. Besides, we find that the optical properties can be controlled by the edge configuration and the size of the C_2O nanostructure. With the elongation strain increasing, the range of light absorption becomes wider and there is a red shift of absorption spectrum.
11-5639/O4
ISSN:1674-1056
2058-3834
DOI:10.1088/1674-1056/27/2/027301