电场对GaN/g-C<sub>3</sub>N<sub>4</sub>异质结电子结构和光学性质影响的第一性原理研究

刘晨曦; 庞国旺; 潘多桥; 史蕾倩; 张丽丽; 雷博程; 赵旭才; 黄以能

doi:10.7498/aps.71.20212261

摘要

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GaN/g-C₃N₄异质结的稳定性、电子结构、光学性质及功函数, 同时考虑了电场效应. 结果表明: GaN/g-C₃N₄范德瓦耳斯异质结的晶格失配率(0.9%)和晶格失配能极低(–1.230 meV/Å², 1 Å = 0.1 nm), 说明该异质结稳定性很好, 且该异质结在很大程度上保留了GaN和g-C₃N₄的基本电子性质, 可作为直接带隙半导体材料. 同时, GaN/g-C₃N₄异质结在界面处形成了从GaN指向g-C₃N₄的内建电场, 使得光生电子-空穴对可以有效分离, 这有利于提高体系的光催化能力. 进一步分析可知, 外加电场使GaN/g-C₃N₄异质结的禁带宽度有着不同程度的减小, 使得电子从价带跃迁至导带更加容易, 有利于提高体系的光催化活性; 此外, 当外加电场高于0.3 V/Å以及低于–0.4 V/Å时, 异质结的能带排列由I型向II型过渡, 更好地实现光生电子-空穴对的分离, 进一步提高了体系的光催化活性. 因此, 本文提出的构建异质结及施加外电场是提高体系光催化活性的有效手段.

关键词:

Abstract

In this paper, the stability, electronic structure, optical properties, and work function of GaN/g-C₃N₄ heterojunction are studied by using the first-principles plane wave ultra-soft pseudopotential method based on density functional theory. The electric field effect is also considered. The results show that the total energy for each of the three stacking modes changes little for using the two different dispersion correction methods, i.e. Tkatchenko-Scheffler and Grimme, and the total energy of mode II is the lowest, indicating that the structure of mode II is the most stable. The lattice mismatch ratio and lattice mismatch energy of GaN/g-C₃N₄ van der Waals heterojunction are very low, indicating that the heterojunction has good stability. The heterojunction retains the basic electronic properties of GaN and g-C₃N₄ to a great extent and can be used as a direct bandgap semiconductor material. It can be known from the work function and differential charge diagram that the charge on the heterojunction interface is transferred from GaN to g-C₃N₄, and a built-in electric field orientating g-C₃N₄ from GaN is formed at the interface. The built-in electric field of the heterojunction can effectively separate the photogenerated electron-hole pairs, which is conducive to improving the photocatalytic capability of the system. Further analysis shows that the applied electric field reduces the bandgap of GaN/g-C₃N₄ heterostructure to varying degrees. It makes it easier for electrons to transit from valence band to conduction band, which is conducive to improving the photocatalytic activity of the system. In addition, when the applied electric field is –0.6 V/Å and 0.5 V/Å separately, the semiconductor metal phase transition occurs in the heterojunction. When the applied electric field is higher than 0.3 V/Å and lower than –0.4 V/Å, in the energy band arrangement of the heterojunction there occurs the transition from type I to type II. This can better realize the separation of photogenerated electron-hole pairs and further improve the photocatalytic capactivity of the system. Therefore, the construction of heterojunction and application of external electric field proposed in this work constitute an effective means to improve the photocatalytic activity of the system.

Keywords:

作者及机构信息

1.
伊犁师范大学物理科学与技术学院, 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

通信作者: 张丽丽, suyi2046@sina.com ; 雷博程, lbc0428@sina.com ; 赵旭才, zxc85619876@sina.com ;

基金项目: 新疆维吾尔自治区重点实验室开放课题(批准号: 2021D04015)、新疆维吾尔自治区高校科技计划(批准号: XJEDU2021Y044)、伊犁师范大学博士启动基金(批准号: 2021YSBS009)和新疆维吾尔自治区研究生创新项目(批准号: XJ2021G323)资助的课题

Authors and contacts

1.
Xinjiang Laboratory of Phase Transitions and Microstructures in Condensed Matters, College of Physical Science and Technology, Yili Normal University, Yining 835000, China

2.
National Laboratory of Solid State Microstructures, School of Physics, Nanjing University, Nanjing 210093, China

Corresponding author: Zhang Li-Li, suyi2046@sina.com ; Lei Bo-Cheng, lbc0428@sina.com ; Zhao Xu-Cai, zxc85619876@sina.com ;

Funds: Project supported by the Open Project of Key Laboratory of Xinjiang, China (Grant No. 2021D04015), the Xinjiang Research Projects for Colleges and Universities, China (Grant No. XJEDU2021Y044), the Yili Normal University Start-up Fund for the Doctor, China (Grant No. 2021YSBS009), and the Xinjiang Innovative Projects for Graduate Students, China (Grant No. XJ2021G323).

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参考文献

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施引文献

图 1 (a) GaN单胞俯视图; (b) g-C₃N₄单胞俯视图; (c) 3 × 3的单层GaN俯视图; (d) 2 × 2的单层g-C₃N₄俯视图; (e) GaN/g-C₃N₄异质结侧视图

Fig. 1. Top views of primitive cells of monolayer GaN (a) and g-C₃N₄ (b); top views of (c) monolayer GaN with 3 × 3 lateral periodicity and (d) monolayer g-C₃N₄ with 2 × 2 lateral periodicity; (e) side view of GaN/g-C₃N₄ heterojunction.

下载: 全尺寸图片幻灯片

图 2 (a) GaN/g-C₃N₄异质结的3种堆垛模式俯视图以及采用TS和Grimme色散修正方法获得的总能量; (b)几何优化后模式II的结合能与层间距的关系

Fig. 2. (a) Top view of three stacking modes of GaN/g-C₃N₄ heterojunction and total energy obtained by TS and Grimme dispersion correction method; (b) the relation between the cohesive energies and interlayer spacing distance for stacking pattern II after geometric optimization.

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图 3 (a) 单层GaN能带图; (b) 单层g-C₃N₄能带图; (c) GaN/g-C₃N₄异质结能带图; (d) GaN/g-C₃N₄异质结的总态密度及分态密度图; (e) 单层GaN、单层g-C₃N₄及异质结的吸收光谱图

Fig. 3. Energy band diagram of (a) monolayer GaN, (b) monolayer g-C₃N₄ and (c) GaN/g-C₃N₄ heterojunction; (d) total density of states and partial density of states of GaN/g-C₃N₄ heterojunction; (e) absorption spectra of monolayer GaN, g-C₃N₄ and GaN/g-C₃N₄ heterojunction.

下载: 全尺寸图片幻灯片

图 4 (a) 单层g-C₃N₄功函数; (b) 单层GaN功函数; (c) GaN/g-C₃N₄异质结功函数; (d) GaN/g-C₃N₄异质结的三维差分电荷密度图(绿色和紫色分别表示电荷耗尽和电荷积累)

Fig. 4. Work function of (a) monolayer g-C₃N₄, (b) monolayer GaN and (c) GaN/g-C₃N₄ heterojunction; (d) three-dimensional differential charge density diagram of GaN/g-C₃N₄ heterojunction (green and purple represent charge depletion and charge accumulation, respectively).

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图 5 在不同外加电场(–0.6—0.5 V/Å)下GaN/g-C₃N₄异质结的能带结构图, 能量零点设置为费米能级　(a) –0.6 V/Å; (b) –0.5 V/Å; (c) –0.4 V/Å; (d) –0.3 V/Å; (e) –0.2 V/Å; (f) –0.1 V/Å; (g) 0 V/Å; (h) 0.1 V/Å; (i) 0.2 V/Å; (j) 0.3 V/Å; (k) 0.4 V/Å; (l) 0.5 V/Å

Fig. 5. Energy band structure of GaN/g-C₃N₄ heterojunction under different applied electric fields, with the energy zero set as the Fermi level: (a) –0.6 V/Å; (b) –0.5 V/Å; (c) –0.4 V/Å; (d) –0.3 V/Å; (e) –0.2 V/Å; (f) –0.1 V/Å; (g) 0 V/Å; (h) 0.1 V/Å; (i) 0.2 V/Å; (j) 0.3 V/Å; (k) 0.4 V/Å; (l) 0.5 V/Å.

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图 6 GaN/g-C₃N₄能带结构随外电场的变化

Fig. 6. Variation trend of GaN/g-C₃N₄ band gap width with external electric field.

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电场对GaN/g-C₃N₄异质结电子结构和光学性质影响的第一性原理研究