中国物理B ›› 2022, Vol. 31 ›› Issue (11): 117304-117304.doi: 10.1088/1674-1056/ac6eee

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Interface engineering of transition metal dichalcogenide/GaN heterostructures: Modified broadband for photoelectronic performance

Yinlu Gao(高寅露)1, Kai Cheng(程开)2,†, Xue Jiang(蒋雪)1, and Jijun Zhao(赵纪军)1,‡   

  1. 1 Key Laboratory of Materials Modification by Laser, Ion and Electron Beams(Dalian University of Technology), Ministry of Education, Dalian 116024, China;
    2 School of Electronic Engineering, Xi'an University of Posts and Telecommunications, Xi'an 710121, China
  • 收稿日期:2022-04-13 修回日期:2022-05-10 接受日期:2022-05-12 出版日期:2022-10-17 发布日期:2022-10-19
  • 通讯作者: Kai Cheng, Jijun Zhao E-mail:chengkai_xiyou@163.com;zhaojj@dlut.edu.cn
  • 基金资助:
    Project supported by the Science Challenge Project (Grant No. TZ2018004), the Natural Science Basic Research Program of Shaanxi Province, China (Grant No. 2021JQ-697), the National Natural Science Foundation of China (Grant Nos. 11874097, 91961204, and 12004303), XinLiaoYingCai Project of Liaoning Province, China (Grant No. XLYC1905014), and Key Research and Development Project of Liaoning Province, China (Grant No. 2020JH2/10500003). We thank Supercomputing Center of Dalian University of Technology.

Interface engineering of transition metal dichalcogenide/GaN heterostructures: Modified broadband for photoelectronic performance

Yinlu Gao(高寅露)1, Kai Cheng(程开)2,†, Xue Jiang(蒋雪)1, and Jijun Zhao(赵纪军)1,‡   

  1. 1 Key Laboratory of Materials Modification by Laser, Ion and Electron Beams(Dalian University of Technology), Ministry of Education, Dalian 116024, China;
    2 School of Electronic Engineering, Xi'an University of Posts and Telecommunications, Xi'an 710121, China
  • Received:2022-04-13 Revised:2022-05-10 Accepted:2022-05-12 Online:2022-10-17 Published:2022-10-19
  • Contact: Kai Cheng, Jijun Zhao E-mail:chengkai_xiyou@163.com;zhaojj@dlut.edu.cn
  • Supported by:
    Project supported by the Science Challenge Project (Grant No. TZ2018004), the Natural Science Basic Research Program of Shaanxi Province, China (Grant No. 2021JQ-697), the National Natural Science Foundation of China (Grant Nos. 11874097, 91961204, and 12004303), XinLiaoYingCai Project of Liaoning Province, China (Grant No. XLYC1905014), and Key Research and Development Project of Liaoning Province, China (Grant No. 2020JH2/10500003). We thank Supercomputing Center of Dalian University of Technology.

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摘要： The GaN-based heterostructures are widely used in optoelectronic devices, but the complex surface reconstructions and lattice mismatch greatly limit the applications. The stacking of two-dimensional transition metal dichalcogenide (TMD = MoS2, MoSSe and MoSe2) monolayers on reconstructed GaN surface not only effectively overcomes the larger mismatch, but also brings about novel electronic and optical properties. By adopting the reconstructed GaN (0001) surface with adatoms (N-ter GaN and Ga-ter GaN), the influences of complicated surface conditions on the electronic properties of heterostructures have been investigated. The passivated N-ter and Ga-ter GaN surfaces push the mid-gap states to the valence bands, giving rise to small bandgaps in heterostructures. The charge transfer between Ga-ter GaN surface and TMD monolayers occurs much easier than that across the TMD/N-ter GaN interfaces, which induces stronger interfacial interaction and larger valence band offset (VBO). The band alignment can be switched between type-I and type-II by assembling different TMD monolayers, that is, MoS2/N-ter GaN and MoS2/Ga-ter GaN are type-II, and the others are type-I. The absorption of visible light is enhanced in all considered TMD/reconstructed GaN heterostructures. Additionally, MoSe2/Ga-ter GaN and MoSSe/N-ter GaN have larger conductor band offset (CBO) of 1.32 eV and 1.29 eV, respectively, extending the range from deep ultraviolet to infrared regime. Our results revel that the TMD/reconstructed GaN heterostructures may be used for high-performance broadband photoelectronic devices.

关键词: GaN-based device, surface reconstructions, transition metal dichalcogenide (TMD), absorption spectra

Abstract: The GaN-based heterostructures are widely used in optoelectronic devices, but the complex surface reconstructions and lattice mismatch greatly limit the applications. The stacking of two-dimensional transition metal dichalcogenide (TMD = MoS2, MoSSe and MoSe2) monolayers on reconstructed GaN surface not only effectively overcomes the larger mismatch, but also brings about novel electronic and optical properties. By adopting the reconstructed GaN (0001) surface with adatoms (N-ter GaN and Ga-ter GaN), the influences of complicated surface conditions on the electronic properties of heterostructures have been investigated. The passivated N-ter and Ga-ter GaN surfaces push the mid-gap states to the valence bands, giving rise to small bandgaps in heterostructures. The charge transfer between Ga-ter GaN surface and TMD monolayers occurs much easier than that across the TMD/N-ter GaN interfaces, which induces stronger interfacial interaction and larger valence band offset (VBO). The band alignment can be switched between type-I and type-II by assembling different TMD monolayers, that is, MoS2/N-ter GaN and MoS2/Ga-ter GaN are type-II, and the others are type-I. The absorption of visible light is enhanced in all considered TMD/reconstructed GaN heterostructures. Additionally, MoSe2/Ga-ter GaN and MoSSe/N-ter GaN have larger conductor band offset (CBO) of 1.32 eV and 1.29 eV, respectively, extending the range from deep ultraviolet to infrared regime. Our results revel that the TMD/reconstructed GaN heterostructures may be used for high-performance broadband photoelectronic devices.

Key words: GaN-based device, surface reconstructions, transition metal dichalcogenide (TMD), absorption spectra

中图分类号:  (III-V semiconductor-to-semiconductor contacts, p-n junctions, and heterojunctions)

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