First-principles study of  influence of electric field on electronic structure and optical properties of GaN/g-C<sub>3</sub>N<sub>4</sub> heterojunction

Liu Chen-Xi; Pang Guo-Wang; Pan Duo-Qiao; Shi Lei-Qian; Zhang Li-Li; Lei Bo-Cheng; Zhao Xu-Cai; Huang Yi-Neng

doi:10.7498/aps.71.20212261

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:

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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References

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Cited By

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

Figure 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.

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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

Figure 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

Figure 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.

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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)

Figure 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

Figure 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

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

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[2]	Mao N, Gao X M, Zhang C, Shu C, Ma W Y, Wang F, Jiang J X 2019 Dalton. T. 48 14864 Google Scholar
[3]	Antil B, Kumar L, Ranjan R, Shenoy S, Tarafder K, Gopinath C S, Deka S 2021 ACS Appl. Energ. Mater. 4 3118 Google Scholar
[4]	Fu J W, Xu Q L, Low J X, Jiang C J, Yu J G 2019 A Appl. Catal. B-Environ. 243 556 Google Scholar
[5]	Song Y H, She X J, Yi J J, Mo Z, Liu L, Xu H, Li H M 2017 Phys. Status. Solidi. A 214 1600704 Google Scholar
[6]	Na S, Seo S, Lee H 2020 Catalysts 10 679 Google Scholar
[7]	Ali S M, Khan M A M, ALKhuraiji T S 2020 J. Mater. Sci-Mater. El. 31 14901 Google Scholar
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[13]	Li S J, Li Y Y, Shao L X, Wang C D 2021 ChemistrySelect 6 181 Google Scholar
[14]	Ariyanti D, Mukhtar S, Ahmed N, Liu Z, Dong J, Gao W 2020 Int. J. Mod. Phys. B 34 2040067 Google Scholar
[15]	Li J Y, Liu B K, Han X L, Liu B B, Jiang J X, Liu S R, Zhang J T, Shi H Z 2021 Sep. Purif. Technol. 261 118306 Google Scholar
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[45]	Liu Z R, Yu X, Li L L 2020 Chinese J. Catal. 41 534 Google Scholar

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First-principles study of influence of electric field on electronic structure and optical properties of GaN/g-C₃N₄ heterojunction

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

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First-principles study of influence of electric field on electronic structure and optical properties of GaN/g-C3N4 heterojunction

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

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First-principles study of influence of electric field on electronic structure and optical properties of GaN/g-C₃N₄ heterojunction