| 碳氮缺陷修饰g-C3N4/WS2异质结光催化性质的第一性原理研究 |
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| 引用本文： | 王寅,类淑来,张欣,王聪. 碳氮缺陷修饰g-C3N4/WS2异质结光催化性质的第一性原理研究[J]. 原子与分子物理学报, 2023, 40(3): 031003-32 |
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| 作者姓名： | 王寅 类淑来 张欣 王聪 |
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| 作者单位： | 湖北文理学院低维光电材料与器件湖北省重点实验室 |
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| 基金项目： | 湖北省教育厅科学技术研究项目计划(B2020145)； |
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| 摘 要： | 本文采用第一性原理方法计算了四种不同g-C3N4/WS2异质结的超晶胞结构、功函数、能带结构、态密度和吸收光谱，研究了不同缺陷对g-C3N4/WS2异质结的电子结构和光催化性能的影响.发现g-C3N4/WS2、g-C3N4/WS2-V1N、g-C3N4/WS2-V1N1C、g-C3N4/WS2-V1N2C均能形成稳定的异质结，g-C3N4/WS2-V1N1C和g-C3N4/WS2-...
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| 关 键 词： | 第一性原理 光催化 异质结 能带结构 态密度 |
| 收稿时间： | 2021-10-15 |
| 修稿时间： | 2021-11-20 |
First-principles study on photocatalytic properties of g-C3N4/WS2 heterojunction with Carbon and Nitrogen defects |
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| Wang Yin,Lei Shu-Lai,Zhang Xin and Wang Cong. First-principles study on photocatalytic properties of g-C3N4/WS2 heterojunction with Carbon and Nitrogen defects[J]. Journal of Atomic and Molecular Physics, 2023, 40(3): 031003-32 |
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| Authors: | Wang Yin Lei Shu-Lai Zhang Xin Wang Cong |
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| Affiliation: | Hubei university of arts science,Hubei university of arts science,Hubei university of arts science and Hubei university of arts science |
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| Abstract: | In this paper, the supercell structures, work function, energy band structures, state density and absorption spectra of four different g-C3N4 /WS2 heterojunctions have been calculated by first-principles method. The effects of different defects on the electronic structure and photocatalytic performance of g-C3N4/WS2 heterojunctions have been studied.It is found that g-C3N4/WS2, g-C3N4/WS2-V1N, G-C3N4/WS2-V1N1C, g-C3N4/WS2-V1N2C can form stable heterojunction. G-C3N4/WS2-V1N1C and g-C3N4/WS2-V1N2C can effectively reduce the recombination rate of photogenerated electron hole pairs, and the absorption capacity of g-C3N4/WS2-V1N2C is significantly enhanced in the visible region, which improves the photocatalytic efficiency. |
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| Keywords: | first principles photocatalysis heterojunction band structure density of states |
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