| X/g-C3N4(X=g-C3N4、AlN及GaN)异质结光催化活性的理论研究 |
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| 引用本文： | 刘晨曦,潘多桥,庞国旺,史蕾倩,张丽丽,雷博程,赵旭才,黄以能.X/g-C3N4(X=g-C3N4、AlN及GaN)异质结光催化活性的理论研究[J].人工晶体学报,2022,51(3):450-458. |
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| 作者姓名： | 刘晨曦 潘多桥 庞国旺 史蕾倩 张丽丽 雷博程 赵旭才 黄以能 |
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| 作者单位： | 1.伊犁师范大学,新疆凝聚态相变与微结构实验室,伊宁 835000;2.南京大学物理学院,固体微结构物理国家重点实验室,南京 210093 |
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| 基金项目： | 自治区高校科研计划(XJEDU2021Y044);新疆维吾尔自治区重点实验室开放课题(2021D04015);伊犁师范大学博士启动基金(2021YSBS009);自治区研究生创新项目(XJ2021G323) |
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| 摘 要： | 本文采用基于密度泛函理论的第一性原理平面波超软赝势方法,研究了单层g-C3N4以及X/g-C3N4(X=g-C3N4、AlN及GaN)异质结的稳定性、电子结构、功函数及光学性质。结果表明,X/g-C3N4异质结的晶格失配率和晶格失配能极低,说明X/g-C3N4具有优异的稳定性。与单层g-C3N4相比,X/g-C3N4的带隙均减小,态密度的波峰和波谷均大幅提高且出现了红移现象,处于激发态的电子数量增加,使得电子跃迁变得更为容易,表明构建异质结有利于提高体系对可见光的响应能力。此外,X/g-C3N4的功函数均减小且在界面处形成了内建电场,有效抑制了光生电子-空穴对的复合,这对载流子的迁移以及光催化能力的提高大有裨益。其中,GaN/g-C3N4的功函数最小,在界面处存在电势差形成了内建电场且红移现象最明显,可推测GaN/g-C3N4的光催化性能最好。因此,本文提出的构建异质结是提高体系光催化活性的有效手段。
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| 关 键 词： | 异质结 第一性原理 电子结构 光学性质 光催化性能 GaN/g-C3N4异质结 AlN/g-C3N4异质结 |
| 收稿时间： | 2021-11-22 |
Theoretical Study on Photocatalytic Activity of X/g-C3N4 (X=g-C3N4, AlN and GaN) Heterojunction |
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| LIU Chenxi,PAN Duoqiao,PANG Guowang,SHI Leiqian,ZHANG Lili,LEI Bocheng,ZHAO Xucai,HUANG Yineng.Theoretical Study on Photocatalytic Activity of X/g-C3N4 (X=g-C3N4, AlN and GaN) Heterojunction[J].Journal of Synthetic Crystals,2022,51(3):450-458. |
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| Authors: | LIU Chenxi PAN Duoqiao PANG Guowang SHI Leiqian ZHANG Lili LEI Bocheng ZHAO Xucai HUANG Yineng |
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| Affiliation: | 1. Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, Yili Normal University, Yining 835000, China;2. National Laboratory of Solid State Microstructures, School of Physics, Nanjing University, Nanjing 210093, China |
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| Abstract: | The stability, electronic structures, work function, and optical properties of single-layer g-C3N4 and X/g-C3N4(X=g-C3N4, AlN and GaN) heterostructures were investigated using plane-wave density functional theory with ultra-soft pseudopotentials. The results show that the lattice mismatch ratio and lattice mismatch energy of X/g-C3N4 heterojunction are very low, indicating that X/g-C3N4 heterojunction has excellent stability. Compared with the single-layer g-C3N4, the bandgap of the X/g-C3N4 all reduces, and the peaks and troughs of the density of states greatly improves. At the same time, X/g-C3N4 has a redshift, which leds to an increase in the number of electrons in the excited state, making electronic transitions easier. It shows that the heterojunction is beneficial to improves the response-ability of the system to visible light, and effectively improves the photocatalytic activity of the system. Further calculations show that the work function of X/g-C3N4 reduces and a built-in electric field is formed at the interface, which inhibits the recombination of photo-generated electron-hole pairs. This is of great benefit to the migration of carriers and the improvement of photocatalytic ability. Among them, the GaN/g-C3N4 heterojunction has the smallest work function, the potential difference at the interface formed a built-in electric field and the redshift is the most obvious. It can be inferred that the GaN/g-C3N4 heterojunction has the best photocatalytic activity. Therefore, the heterojunction proposed in this paper is an effective means to improve the photocatalytic activity of the system. |
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| Keywords: | heterojunction first principle electronic structure optical property photocatalytic activity GaN/g-C3N4 heterojunction AlN/g-C3N4 heterojunction |
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