GaSe/ZnS异质结的结构和界面性质的第一性原理研究

人工晶体学报 ›› 2024, Vol. 53 ›› Issue (4): 669-675.

GaSe/ZnS异质结的结构和界面性质的第一性原理研究

鲍爱达^1,2, 马永强^1,2, 郭鑫^1,2

1.中北大学电子测试技术国家重点实验室,太原 030051;
2.中北大学仪器科学与动态测试教育部重点实验室,太原 030051

收稿日期:2023-12-11 出版日期:2024-04-15 发布日期:2024-04-19
通信作者: 郭鑫,博士,副教授。E-mail:guoxin2019@nuc.edu.cn
作者简介:鲍爱达(1980—),男,河北省人,博士,副教授。E-mail:baoaida@126.com
基金资助:
国家自然科学基金(62204232)

First Principles Study on the Structure and Interface Properties of GaSe/ZnS Heterostructure

BAO Aida^1,2, MA Yongqiang^1,2, GUO Xin^1,2

1. National Key Laboratory for Electronic Measurement Technology, North University of China, Taiyuan 030051, China;
2. Key Laboratory of Instrument Science & Dynamic Measurement of Ministry of Education, North University of China, Taiyuan 030051, China

Received:2023-12-11 Online:2024-04-15 Published:2024-04-19

摘要/Abstract

摘要： 本文设计了一种GaSe/ZnS范德瓦耳斯异质结构(vdWH),并用第一性原理计算系统地分析了该异质结构的几何、电子、输运性质。通过结合能、声子谱、从头算分子动力学(AIMD)模拟验证了所构建GaSe/ZnS范德瓦耳斯异质结构的稳定性。详细计算了GaSe/ZnS vdWH界面性质中的平面平均电子密度差和平均静电势。结果表明,GaSe/ZnS vdWH是一种直接带隙为2.19 eV,载流子迁移率较高的异质结构。其中,沿x方向的电子迁移率可达1 394.63 cm²·V^-1·s^-1,而沿y方向的电子迁移率可达1 913.18 cm²·V^-1·s^-1,性能优异,有望应用于电子纳米器件。

关键词: 第一性原理, 密度泛函理论, GaSe/ZnS范德瓦耳斯异质结构, 声子色散谱, 载流子迁移率

Abstract: In this paper, a new GaSe/ZnS van der Waals heterostructure (vdWH) is devised and subjected to systematic analysis through first principles calculations in terms of its geometric, electronic and transport properties. The stability of GaSe/ZnS vdWH is verified through binding energy, phonon spectrum, and ab initio molecular dynamics (AIMD) simulation. Additionally, detailed calculations of plane average electron density difference and average electrostatic potential in the features of GaSe/ZnS vdWH interface are provided. The results show that GaSe/ZnS vdWH comprises a heterostructure with a direct band gap of 2.19 eV and high carrier mobility. Among them, the electron mobility along the x direction reaches 1 394.63 cm²·V^-1·s^-1, while the electron mobility along the y direction reaches 1 913.18 cm²·V^-1·s^-1, demonstrating excellent performance and potential applications in electronic nano devices.

Key words: first principle, density functional theory, GaSe/ZnS van der Waals heterostructure, phonon dispersion spectrum, carrier mobility

中图分类号:

鲍爱达, 马永强, 郭鑫. GaSe/ZnS异质结的结构和界面性质的第一性原理研究[J]. 人工晶体学报, 2024, 53(4): 669-675.

BAO Aida, MA Yongqiang, GUO Xin. First Principles Study on the Structure and Interface Properties of GaSe/ZnS Heterostructure[J]. JOURNAL OF SYNTHETIC CRYSTALS, 2024, 53(4): 669-675.

参考文献

[1] STOLLER M D, PARK S, ZHU Y W, et al. Graphene-based ultracapacitors[J]. Nano Letters, 2008, 8(10): 3498-3502.
[2] YAO H T, GUO X, BAO A D, et al. Graphene-based heterojunction for enhanced photodetectors[J]. Chinese Physics B, 2022, 31(3): 038501.
[3] LIAO L, LIN Y C, BAO M Q, et al. High-speed graphene transistors with a self-aligned nanowire gate[J]. Nature, 2010, 467: 305-308.
[4] BAO A D, LI X C, GUO X, et al. Tuning the structural, electronic, mechanical and optical properties of silicene monolayer by chemical functionalization: a first-principles study[J]. Vacuum, 2022, 203: 111226.
[5] WOOD J D, WELLS S A, JARIWALA D, et al. Effective passivation of exfoliated black phosphorus transistors against ambient degradation[J]. Nano Letters, 2014, 14(12): 6964-6970.
[6] HUANG X, SHU X M, LI J, et al. DFT study on type-II photocatalyst for overall water splitting: g-GaN/C₂N van der Waals heterostructure[J]. International Journal of Hydrogen Energy, 2023, 48(33): 12364-12373.
[7] XU X H, YANG L, GAO Q, et al. Type-II MoSi₂N₄/MoS₂ van der waals heterostructure with excellent optoelectronic performance and tunable electronic properties[J]. The Journal of Physical Chemistry C, 2023, 127(16): 7878-7886.
[8] LI X C, BAO A D, GUO X, et al. A type-II GaP/GaSe van der Waals heterostructure with high carrier mobility and promising photovoltaic properties[J]. Applied Surface Science, 2023, 618: 156544.
[9] XU X D, WANG M, GONG N, et al. Interface characteristics of graphene/ZnS hybrid-dimensional heterostructures[J]. Optics Express, 2022, 30(23): 42605-42613.
[10] LI L, YANG H Y, YANG P. WS₂/MoSe₂ van der Waals heterojunctions applied to photocatalysts for overall water splitting[J]. Journal of Colloid and Interface Science, 2023, 650: 1312-1318.
[11] LUO Q Q, YIN S Q, SUN X X, et al. Two-dimensional GaS/MoTe₂ van der Waals heterostructures with tunable electronic and optical properties[J]. Materials Science in Semiconductor Processing, 2022, 152: 107103.
[12] GE C P, WANG B Y, YANG H D, et al. Direct Z-scheme GaSe/ZrS₂ heterojunction for overall water splitting[J]. International Journal of Hydrogen Energy, 2023, 48(36): 13460-13469.
[13] XIONG A H, ZHOU X L. First-principles calculations of the structural, electronic, and optical properties of a ZnS/GaP van der Waals heterostructure[J]. Journal of Computational Electronics, 2019, 18(3): 758-769.
[14] WANG Z L, ZHANG H Y, CAO H W, et al. Facile preparation of ZnS/CdS core/shell nanotubes and their enhanced photocatalytic performance[J]. International Journal of Hydrogen Energy, 2017, 42(27): 17394-17402.
[15] LIU D X, LI X Y, SHI Z, et al. Synthesis of porous ZnS/ZnSe nanosheets for enhanced visible light photocatalytic activity[J]. Journal of Materials Science: Materials in Electronics, 2018, 29(13): 11605-11612.
[16] FENG W, ZHENG W, CAO W W, et al. Back gated multilayer InSe transistors with enhanced carrier mobilities via the suppression of carrier scattering from a dielectric interface[J]. Advanced Materials, 2014, 26(38): 6587-6593.
[17] ZHOU Y B, NIE Y F, LIU Y J, et al. Epitaxy and photoresponse of two-dimensional GaSe crystals on flexible transparent mica sheets[J]. ACS Nano, 2014, 8(2): 1485-1490.
[18] ZENG L R, ZHANG S Y, YAO L W, et al. A type-II NGyne/GaSe heterostructure with high carrier mobility and tunable electronic properties for photovoltaic application[J]. Nanotechnology, 2022, 34(6): 065702.
[19] ALHARBI S R, ABDALLAHA M M A, QASRAWI A F. Structural and optical properties of the ZnS/GaSe heterojunctions[J]. Materials Research Express, 2017, 4(11): 116408.
[20] CLARK S J, SEGALL M D, PICKARD C J, et al. First principles methods using CASTEP[J]. Zeitschrift Für Kristallographie-Crystalline Materials, 2005, 220(5/6): 567-570.
[21] PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18): 3865-3868.
[22] MONKHORST H J, PACK J D. Special points for Brillouin-zone integrations[J]. Physical Review B, 1976, 13(12): 5188-5192.
[23] GRIMME S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction[J]. Journal of Computational Chemistry, 2006, 27(15): 1787-1799.
[24] TORABI A, STAROVEROV V N. Band gap reduction in ZnO and ZnS by creating layered ZnO/ZnS heterostructures[J]. The Journal of Physical Chemistry Letters, 2015, 6(11): 2075-2080.
[25] BARDEEN J, SHOCKLEY W. Deformation potentials and mobilities in non-polar crystals[J]. Physical Review, 1950, 80(1): 72-80.
[26] RAWAT A, JENA N, DIMPLE, et al. A comprehensive study on carrier mobility and artificial photosynthetic properties in group VI B transition metal dichalcogenide monolayers[J]. Journal of Materials Chemistry A, 2018, 6(18): 8693-8704.
[27] OBEID M M, BAFEKRY A, UR REHMAN S, et al. A type-II GaSe/HfS₂ van der Waals heterostructure as promising photocatalyst with high carrier mobility[J]. Applied Surface Science, 2020, 534: 147607.
[28] CUI Z, REN K, ZHAO Y M, et al. Electronic and optical properties of van der Waals heterostructures of g-GaN and transition metal dichalcogenides[J]. Applied Surface Science, 2019, 492: 513-519.