Electrical contact characteristics and regulatory effects of GaN/VSe<sub>2</sub> van der Waals heterojunction

Tang Jia-Xin; Li Zhan-Hai; Deng Xiao-Qing; Zhang Zhen-Hua

doi:10.7498/aps.72.20230191

Abstract

Reducing the Schottky barrier at the metal-semiconductor interface and achieving Ohmic contacts are very important for developing high-performance Schottky field-effect devices. Based on the fact that GaN and 1T-VSe₂ monolayers have been successfully prepared experimentally, we theoretically construct a GaN/1T-VSe₂ heterojunction model and investigate its stability, Schottky barrier property and its modulation effects by using first-principle method. The calculated formation energy and the molecular dynamics simulations show that the constructed heterojunction is very stable, meaning that it can be realized experimentally. The intrinsic heterojunction holds a p-type Schottky contact and always keeps the same p-type Schottky contact when tensile or compressive strain is applied. But when the external electric field is applied, the situation is different. For example, a higher forward electric field can cause the heterojunction to change from a Schottky contact into an Ohmic contact, and a higher reverse electric field can lead to a variation from a p-type Schottky contact to an n-type Schottky contact. In particular, by implementing chemical doping, the transition from Schottky contact to Ohmic contact can be achieved more easily for the heterojunction. For example, the introduction of B atom enables the GaN/1T-VSe₂ heterojunction to realize a typical Ohmic contact, while for C and F atom doping, the GaN/1T-VSe₂ heterojunction can achieve a quasi-Ohmic contact. These studies provide a theoretical reference for the practical application of the suggested heterojunction, and are of very important in designing novel high-performance nano-scale electronic devices.

Keywords:

Authors and contacts

Hunan Provincial Key Laboratory of Flexible Electronic Materials Genome Engineering, Changsha University of Science and Technology, Changsha 410114, China

Corresponding author: Tang Jia-Xin, csustjxt@163.com ; Zhang Zhen-Hua, zhzhang@csust.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61771076), the Natural Science Foundation of Hunan Province, China (Grant No. 2021JJ30733), and the Scientific Research Innovation Foundation for Postgraduate of Changsha University of Science and Technology, China (Grant No. CXCLY2022146).

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References

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Cited By

图 1 (a) GaN单层原子结构正视图和侧视图; (b) GaN单层能带结构和DOS; (c) 1T-VSe₂单层原子结构正视图和侧视图; (d) 1T-VSe₂单层能带结构, 其中黑色实线和虚线分别表示电子上旋和下旋能带结构

Figure 1. (a) Top and side views of GaN monolayer atomic structure; (b) band structure and DOS of GaN monolayer; (c) top and side views of 1T-VSe₂ monolayer atomic structure; (d) band structure of 1T-VSe₂ monolayer, in which the black solid line and dotted line represent the electronic α-spin and β-spin band structure, respectively.

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图 2 GaN与1T-VSe₂单层形成异质结时不同堆叠方式, GaN层的N原子分别对齐1T-VSe₂层的(a) V原子, (b)上层Se原子, (c)下层Se原子, (d) V-Se键中间, 以及(e)空位, 并记为S1—S5. (f) 5种堆叠方式的最低能量的相对值ΔE

Figure 2. Different stacking configurations for GaN and 1T-VSe₂ monolayers integrated to form heterojunctions. The N atom in top GaN layer is just aligned with the (a) V atom, (b) upper Se atoms, (c) lower Se atom, (d) middle of V—Se bond, and (e) hollow site in bottom 1T-VSe₂ layer, which are marked as S1—S5, respectively. (f) Relative value of the lowest energy ΔE, for five stacking configurations.

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图 3 (a)本征异质结S1的正视图和侧视图; (b)进行淬火处理后异质结S1的正视图和侧视图; (c)异质结S1的能带结构以及DOS图, 红色和黑色分别表示GaN和1T-VSe₂单层对能带的贡献, 灰色部分表示总DOS, 红色部分表示GaN的PDOS; (d) 异质结S1沿垂直方向的平均静电势以及空间电荷差密度, 其中青色表示失去电子, 紫色表示得到电子, 等值面为0.001 e·Å^–3

Figure 3. (a) Top and side views for intrinsic heterojunction S1; (b) top and side views for heterojunction S1 after quenching treatment; (c) band structure and DOS of the heterojunction S1, red and black lines denote the respective contribution of GaN and 1T-VSe₂ monolayers to the energy band structure, the gray part indicates the total density of states, and the red part indicates the PDOS of GaN; (d) the average electrostatic potential and space charge density difference in the vertical direction of heterojunction S1, where cyan represents the loss of electrons, and purple represents the gain of electrons, the isosurface is set to 0.001 e·Å^–3.

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图 4 垂直应变效应　(a)异质结S1施加应变示意图; (b)异质结的肖特基势垒高度 Φ_B,n, Φ_B,p和GaN单层的带隙E_g随层间距的变化, 绿色竖直虚线表示本征异质结层间距

Figure 4. Vertical strain effects: (a) Schematic diagram of applied strain for heterojunction S1; (b) Schottky barrier heights Φ_B,n and Φ_B,p, and the band gap E_g for GaN monolayers versus layer spacing, where the green vertical dotted line represents the layer spacing for intrinsic heterostructure .

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图 5 异质结S1的能带结构随层间距的变化细节, 其中黑色表示1T-VSe₂层的贡献, 橙色表示GaN层的贡献, 在费米能级附近的上下两个方框分别表示Φ_B,n和Φ_B,p

Figure 5. Detailed variation of energy band structure for heterojunction S1 with the layer spacing, where black represents the contribution of 1T-VSe₂ layer, orange denotes the contribution of GaN layer, and the upper and lower two boxes around the Fermi level indicate Φ_B,n and Φ_B,p, respectively.

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图 6 外加电场效应　(a)异质结S1施加外电场作用示意图; (b)异质结的肖特基势垒高度 Φ_B,n, Φ_B,p和GaN单层的带隙E_g随电场的变化

Figure 6. External electric field effects: (a) Schematic diagram of applying external electric field for heterojunction S1; (b) Schottky barrier height Φ_B,n and Φ_B,p, and the band gap E_g of GaN monolayer versus external electric field.

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图 7 异质结S1的能带结构随外电场变化情况, 其中黑色表示1T-VSe₂层的贡献, 橙色表示GaN层的贡献, 上下两个方框分别表示Φ_B,n和Φ_B,p

Figure 7. Energy band structure of heterojunction S1 changes with the external electric field in details, where black represents the contribution of 1T-VSe₂ layer, orange denotes the contribution of GaN layer, and the upper and lower two boxes around the Fermi level indicate Φ_B,n and Φ_B,p, respectively.

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图 8 化学掺杂效应　(a) X-GaN/1T-VSe₂异质结的原子结构正视图和侧视图; (b) X-GaN的能带结构; (c) X-GaN /1T-VSe₂异质结的能带结构, 其中黑色表示1T-VSe₂层的贡献, 橙色表示X-GaN层的贡献, 上下两个方框分别表示Φ_B,n和Φ_B,p

Figure 8. Chemical doping effects: (a) Top and side views of atomic structure for X-GaN/1T-VSe₂ heterostructure; (b) energy band structure of X-GaN; (c) the energy band structure of the X-GaN/1T-VSe₂ heterostructure, where black represents the contribution of 1T-VSe₂ layer, orange denotes the contribution of GaN layer, and the upper and lower two boxes around the Fermi level indicate Φ_B,n and Φ_B,p, respectively.

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[1]	Shokri A, Esrafilian M, Salami N 2020 Physica E 119 113908 Google Scholar
[2]	Althib H 2021 Results Phys. 22 103943 Google Scholar
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[9]	Zhuo Q Z, Liu X J, OU J L, Fu Z T, Xu X Y 2022 Appl. Surf. Sci. 598 153719 Google Scholar
[10]	Bi S H, Bi P, Xue M Z 2021 Comp. Mater. Sci. 197 110603 Google Scholar
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[20]	Song N H, Ling H, Wang Y S, Zhang L Y, Yang Y Y, Jia Y 2019 J. Solid State Chem. 269 513 Google Scholar
[21]	Allain A, Kang J H, Banerjee K, Kis A 2015 Nat. Mater. 14 1195 Google Scholar
[22]	Tung R T 2014 Appl. Phys. Rev. 1 54 Google Scholar
[23]	Popov I, Seifert G, Tomanek D 2012 Phys. Rev. Lett. 108 156802 Google Scholar
[24]	Chung K, Lee C, Yi G 2010 Science 330 655 Google Scholar
[25]	Kobayashi Y, Kumakura K, Akasaka T, Makimoto T 2012 Nature 484 223 Google Scholar
[26]	Freeman C L, Claeyssens F, Allan N L, Harding J H 2006 Phys. Rev. Lett. 96 066102 Google Scholar
[27]	Ahin H, Cahangirov S, Topsakal M, Bekaroglu E, Ciraci S 2009 Phys. Rev. B 80 155453 Google Scholar
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[29]	Shen P F, Li E L, Zhang L, Zhao H Y, Cui Z, Ma D M 2021 Superlattice. Microst. 156 106930 Google Scholar
[30]	Song J, Ding Z, Liu X F, Huang Z C, Li J W, Wei J M, Luo Z J, Wang J H, Guo X 2021 Comp. Mater. Sci. 197 110644 Google Scholar
[31]	González-Ariza R, Martínez-Castro O, Moreno-Armenta M G, Gonzalez-Garcia A, Lopez-Perez W, Gonzalez-Hernandez R 2019 Physica B 569 57 Google Scholar
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[36]	FengJ G, Biswas D, Rajan A, et al. 2018 Nano Lett. 18 4493 Google Scholar
[37]	Zhang Z P, Gong Y, Zou X L, Liu P R, Yang P F, Shi J P, Zhao L Y, Zhang Q, Gu L, Zhang Y F 2019 ACS Nano 13 885 Google Scholar
[38]	Hu H K, Zhang Z, Ouyang G 2020 Appl. Surf. Sci. 517 146168 Google Scholar
[39]	Ma Y D, Dai Y, Guo M, Niu C W, Yua L, Huang B B 2011 Nanoscale 3 2301 Google Scholar
[40]	Li Y H, Zhang Z H, Fan Z Q, Zhou R L 2020 J. Phys. Condens. Matter 32 015303 Google Scholar
[41]	Zhao T, Fan Z Q, Zhang Z H, Zhou R L 2019 J. Phys. D Appl. Phys. 52 475301 Google Scholar
[42]	Hu R, Li Y H, Zhang Z H, Fan Z Q, Sun L 2019 J. Mater. Chem. C 7 7745 Google Scholar
[43]	张仑, 陈红丽, 义钰, 张振华 2022 物理学报 71 177304 Google Scholar Zhang L, Chen H L, Yi Y, Zhang Z H 2022 Acta Phys. Sin. 71 177304 Google Scholar
[44]	Hu J K, Zhang Z H, Fan Z Q, Zhou R L 2019 Nanotechnology 30 485703 Google Scholar
[45]	Si J G, Lu W J, Wu H Y, Lü H Y, Liang X, Li Q J, Sun Y P 2020 Phys. Rev. B 101 235405 Google Scholar
[46]	Ma Y D, Dai Y, Guo M, Niu C W, Zhu Y T, Huang B B 2012 ACS Nano 6 1695 Google Scholar
[47]	Grimme S 2006 J. Comput. Chem. 27 1787 Google Scholar
[48]	Meng X S, Liu H L, Lin L K, Cheng Y B, Hou X, Zhao S Y, Lu H M, Meng X K 2021 Appl. Surf. Sci. 539 148302 Google Scholar
[49]	Xia C X, Peng Y T, Wei S Y, Jia Y 2013 Acta Mater. 61 7720 Google Scholar
[50]	Fu H R, Yan B H, Wu S C, Felser C, Chang C R 2016 New J. Phys. 18 113038 Google Scholar
[51]	Yadava C S, Rastogi A K 2010 Solid State Commun. 150 648 Google Scholar
[52]	Dai J Q, Yuan J, Ke C, Wei Z C 2021 Appl. Surf. Sci. 547 149206 Google Scholar
[53]	Pham K, Nguyen C, Nguyen C, Cuong P, Hieu N 2021 New. J. Chem. 45 5509 Google Scholar
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Electrical contact characteristics and regulatory effects of GaN/VSe₂ van der Waals heterojunction

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Corresponding author: Tang Jia-Xin, csustjxt@163.com ; Zhang Zhen-Hua, zhzhang@csust.edu.cn

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Electrical contact characteristics and regulatory effects of GaN/VSe2 van der Waals heterojunction

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Electrical contact characteristics and regulatory effects of GaN/VSe₂ van der Waals heterojunction