Electrical contact properties of 2D metal-semiconductor heterojunctions composed of different phases of NbS<sub>2</sub> and GeS<sub>2</sub>

Li Jing-Hui; Cao Sheng-Guo; Han Jia-Ning; Li Zhan-Hai; Zhang Zhen-Hua

doi:10.7498/aps.73.20240530

Abstract

Metal-semiconductor heterojunction (MSJ) is the basis for developing novel devices. Here, we consider different two-dimensional van der Waals MSJs consisting of different-phase metals H- and T-NbS₂ and semiconductor GeS₂, and conduct an in-depth study of their structural stabilities, electronic and electrical contact properties, with an emphasis on exploring the dependence of the electrical contact properties of the MSJs on the different phases of metals. Calculation results of their binding energy, phonon spectra, AIMD simulations, and mechanical properties show that both heterojunctions are highly stable, which implies that it is possible to prepare them experimentally and feasible to use them for designing electronic devices. The intrinsic H-NbS₂/GeS₂ and T-NbS₂/GeS₂ heterojunctions form p-type Schottky contacts and quasi-n-type Ohmic contacts, respectively. It is also found that their Schottky barrier heights (SBHs) and electrical contact types can be effectively modulated by an applied electric field and biaxial strain. For example, for the H-NbS₂/GeS₂ heterojunction, Ohmic contact can be achieved regardless of applying a positive/negative electric field or planar biaxial compression, while for the T-NbS₂/GeS₂ heterojunction, Ohmic contact can be achieved only at a very low negative electric field. The planar biaxial stretching can achieve quasi-Ohmic contact. In other words, when the semiconductor GeS₂ monolayer is used as the channel material of the field effect transistor and contacts different metal NbS₂ monolayers to form the MSJ, the interfacial Schottky barriers are distinctly different, and each of them has its own advantages in different situations (intrinsic or physically regulated). Therefore, this study is of great significance for understanding the physical mechanism of the electrical contact behaviors for H(T)-NbS₂/GeS₂ heterojunction, especially for providing the theoretical reference for selecting suitable metal electrodes for the development of high-performance 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: Cao Sheng-Guo, caoshengguo@stu.csust.edu.cn ; Zhang Zhen-Hua, zhzhang@csust.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61771076).

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References

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Cited By

图 1 单层原子结构正视图与侧视图　(a) H-NbS₂; (c) T-NbS₂; (e) GeS₂. 单层能带结构　(b) H-NbS₂; (d) T-NbS₂; (f) GeS₂

Figure 1. Top and side views of single-layer atomic structures: (a) H-NbS₂; (c) T-NbS₂; (e) GeS₂. Single-layer energy band structures: (b) H-NbS₂; (d) T-NbS₂; (f) GeS₂.

DownLoad: Full-Size Img PowerPoint

图 2 (a) H-NbS₂/GeS₂ (上图) 和T-NbS₂/GeS₂ (下图) 的6种堆垛方式A1—A6, 图中两个橙色阴影区域为最稳堆垛结构; (b) 6种堆垛方式的H-NbS₂/GeS₂ (左图) 和T-NbS₂/GeS₂ (右图) 的优化层间距及对应的结合能

Figure 2. (a) Six stacking modes A1-A6 for H-NbS₂/GeS₂ (top panel) and T-NbS₂/GeS₂ (bottom panel), with the two orange shaded regions in the figure showing the most stable stacking structures; (b) optimized interlayer spacing and corresponding binding energy of H-NbS₂/GeS₂ (left panel) and T-NbS₂/GeS₂ (right panel) for the six stacking modes.

DownLoad: Full-Size Img PowerPoint

图 3 (a) H-A1和(b) T-A1的声子谱. (c) H-A1和(d) T-A1 300 K的AIMD模拟. H-A1和T-A1的 (e) 杨氏模量Y和 (f) 泊松比v随面内角$\theta $的变化

Figure 3. Phonon spectra of (a) H-A1 and (b) T-A1. AIMD simulations at 300 K of (c) H-A1 and (d) T-A1. Variation of (e) Young’s modulus Y and (f) Poisson’s ratio v with the in-plane angle for H-A1 and T-A1.

DownLoad: Full-Size Img PowerPoint

图 4 异质结投影能带结构　(a) H-A1, (b) T-A1. 沿z轴方向的电荷密度差及三维电荷密度差 (c) H-A1, (d) T-A1; 插图中红色和蓝色分别代表电子积累和消耗, 等值面设为0.0005 e/Å³

Figure 4. Projected band structures of heterojunctions: (a) H-A1; (b) T-A1. Charge density difference along the z-axis direction and three-dimensional charge density difference: (c) H-A1; (d) T-A1, where the red and blue in the inset represent electron accumulation and depletion, respectively, and the isosurfaces are set to 0.0005 e/Å³.

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图 5 外电场调制效应, 肖特基势垒高度与电场的关系　(a) H-A1; (b) T-A1. 异质结中GeS₂单层的带隙与电场的关系　(c) H-A1; (d) T-A1. 不同电场下异质结沿z轴方向的电荷密度差　(e) H-A1; (f) T-A1. (g) T-A1的投影能带结构随外电场变化情况, 其中蓝色表示T-NbS₂层的贡献, 黑色表示GeS₂层的贡献, 上下两个方框分别表示Φ_n和Φ_p

Figure 5. External electric field modulation effect, Schottky barrier height versus electric field: (a) H-A1; (b) T-A1. Band gap of GeS₂ monolayer in heterojunction versus electric field: (c) H-A1; (d) T-A1. Difference in charge density of heterojunction along z-axis with different electric fields: (e) H-A1; (f) T-A1. (g) Variation of the projected energy-band structure with the external electric field for T-A1, where the blue denotes the contribution of T-NbS₂ layer, and the black denotes the contribution of GeS₂ layer, and top and bottom boxes indicate Φ_n and Φ_p, respectively.

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图 6 双轴应变调控效应, 肖特基势垒高度与双轴应变的关系　(a) H-A1; (b) T-A1. 异质结中GeS₂单层的带隙与双轴应变的关系(c) H-A1; (d) T-A1. 不同双轴应变下异质结沿z轴方向的电荷密度差　(e) H-A1; (f) T-A1. (g) H-A1在不同双轴应变下的投影能带结构, 其中红色表示H-NbS₂层的贡献, 黑色表示GeS₂层的贡献, 上下两个方框分别表示Φ_n和Φ_p

Figure 6. Biaxial strain modulation effect, Schottky barrier height versus biaxial strain: (a) H-A1; (b) T-A1. Band gap of GeS₂ monolayer in heterojunction versus biaxial strain: (c) H-A1; (d) T-A1. Difference in charge density of heterojunction along z-axis for different biaxial strains: (e) H-A1; (f) T-A1. (g) Projected band structures of H-A1 under different biaxial strains, where the red denotes the contribution of the H-NbS₂ layer, and the black denotes the contribution of the GeS₂ layer, and the upper and lower boxes denote Φ_n and Φ_p, respectively.

DownLoad: Full-Size Img PowerPoint

[1]	Novoselov K S, Mishchenko A, Carvalho A, Castro Neto A 2016 Science 353 aac9439 Google Scholar
[2]	Han J N, Cao S G, Li Z H, Zhang Z H 2022 J. Phys. D: Appl. Phys. 56 045002 Google Scholar
[3]	Xu Y H, Han J N, Li Z H, Zhang Z H 2023 J. Phys. D: Appl. Phys. 56 365504 Google Scholar
[4]	Pierucci D, Henck H, Avila J, Balan A, Naylor C H, Patriarche G, Dappe Y J, Silly M G, Sirotti F, Johnson A C 2016 Nano Lett. 16 4054 Google Scholar
[5]	Chen J Z, Ma G B, Gong B X, Deng C Y, Zhang M, Guo K X, Cui R R, Wu Y K, Lü M L, Wang X 2023 Nanomaterials 13 429 Google Scholar
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[7]	Cai Y Q, Zhang G, Zhang Y W 2015 J. Phys. Chem. C 119 13929 Google Scholar
[8]	Yu L L, Lee Y H, Ling X., Santos E J, Shin Y C, Lin Y X, Dubey M, Kaxiras E, Kong J, Wang H, Palacios T 2014 Nano Lett. 14 3055 Google Scholar
[9]	Sinha S, Zhu T S, France-Lanord A, Sheng Y W, Grossman J C, Porfyrakis K, Warner J H 2020 Nat. Commun. 11 823 Google Scholar
[10]	Mohanta M K, Rawat A, Jena N, Dimple, Ahammed R, Sarkar A D 2020 ACS Appl. Mater. Interfaces. 12 3114 Google Scholar
[11]	Ahammed R, Rawat A, Jena N, Dimple, Mohanta M K, Sarkar A D 2020 Appl. Surf. Sci. 499 143894 Google Scholar
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[13]	Rivera P, Seyler K L, Yu H Y, Schaibley J R, Yan J Q, Mandrus D G, Yao W, Xu D 2016 Science 351 688 Google Scholar
[14]	Paul Inbaraj C R, Mathew R J, Ulaganathan R K, Sankar R, Kataria M, Lin H Y, Cheng H Y, Lin K H, Lin H L, Liao Y M, Chou F C, Chen Y T, Lee C H, Chen Y F 2020 ACS Appl. Mater. 12 26213 Google Scholar
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[24]	Chen H, Keiser C, Du S X, Gao H J, Sutter P, Sutter E 2017 Phys. Chem. Chem. Phys. 19 32473 Google Scholar
[25]	Gao R L, Yong Y L, Yuan X B, Hu S, Hou Q H, Kuang Y M 2022 ACS Omega 7 46440 Google Scholar
[26]	Ruan X Y, Xiong R, Cui Z, Wen C L, Ma J J, Wang B T, Sa B S 2022 Materials 15 4016 Google Scholar
[27]	Mao Y L, Zhang G H 2020 Physica B Condens. Matter 581 411673 Google Scholar
[28]	Zhang Z P, Yang P F, Hong M, Jiang S L, Zhao G C, Shi J P, Xie Q, Zhang Y F 2019 Nanotechnology 30 182002 Google Scholar
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[33]	Li Z H, Han J N, Cao S G, Zhang Z H, Deng X Q 2023 Phys. Rev. B 108 184413 Google Scholar
[34]	何鑫, 李鑫焱, 李景辉, 张振华 2022 物理学报 71 218503 Google Scholar He X, Li X Y, Li J H, Zhang Z H 2022 Acta Phys. Sin. 71 218503 Google Scholar
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[40]	Grimme S 2006 J. Comput. Chem. 27 1787 Google Scholar
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[42]	Jelver L, Larsen P M, Stradi D, Stokbro K, Jacobsen K W 2017 Phys. Rev. B 96 085306 Google Scholar
[43]	Xia J L, Gu Y X, Mai J, Hu T Y, Wang Q K, Xie C, Wu Y K, Wang X 2023 Heliyon 9 e20619 Google Scholar
[44]	Vu T V, Hieu N V, Phuc H V, Hieu N N, Bui H D, Idrees M, Amin B, Nguyen C V 2020 Appl. Surf. Sci. 507 145036 Google Scholar
[45]	Nguyen S T, Huong T T T, Ca N X, Nguyen C Q 2024 Nanoscale Adv. 6 1565 Google Scholar
[46]	Wang Q H, Li H, Si L N, Dou Z L, Yan H J, Yang Y, Liu F B 2023 Mater. Today Commun. 35 10572 Google Scholar
[47]	Wang F F, Yuan J, Zhang Z F, Ding X L, Gu C J, Yan S B, Sun J H, Jiang T, Wu Y F, Zhou J 2023 Phys. Rev. B 108 075416 Google Scholar
[48]	Mohanta M K, Kishore A, Sarkar A D 2020 Nanotechnology 31 495208 Google Scholar
[49]	Cadelano E, Palla P L, Giordano S, Colombo L 2010 Phys. Rev. B 82 235414 Google Scholar
[50]	Li Y Q, Wang X Y, Zhu S Y, Tang D S, He Q W, Wang X C 2022 J. Mater. Chem. C 10 12132 Google Scholar
[51]	Gupta A, Sakthivel T, Seal S 2015 Prog. Mater Sci. 73 44 Google Scholar
[52]	Booth T J, Blake P, Nair R R, Jiang D, Hill E W, Bangert U, Bleloch A, Gass M, Novoselov K S, Katsnelson M I 2008 Nano Lett. 8 2442 Google Scholar
[53]	Zhang W X, Shi C H, He C, Bai M 2020 J. Solid State Chem. 289 121511 Google Scholar
[54]	Zheng J S, Li E L, Ma D M, Cui Z, Peng T, Wang X L 2019 Phys. Status Solidi B 256 1900161 Google Scholar
[55]	Li Z H, Han J N, Cao S G, Zhang Z H 2023 Appl. Surf. Sci. 614 156095 Google Scholar
[56]	Nguyen C V, Idrees M, Phuc H V, Hieu N N, Binh N T, Amin B, Vu T V 2020 Phys. Rev. B 101 235419 Google Scholar

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Vol. 73, Issue 13 - 2024-07-05

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Electrical contact properties of 2D metal-semiconductor heterojunctions composed of different phases of NbS₂ and GeS₂

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Corresponding author: Cao Sheng-Guo, caoshengguo@stu.csust.edu.cn ; Zhang Zhen-Hua, zhzhang@csust.edu.cn

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Electrical contact properties of 2D metal-semiconductor heterojunctions composed of different phases of NbS2 and GeS2

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Corresponding author: Cao Sheng-Guo, caoshengguo@stu.csust.edu.cn ; Zhang Zhen-Hua, zhzhang@csust.edu.cn

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Electrical contact properties of 2D metal-semiconductor heterojunctions composed of different phases of NbS₂ and GeS₂