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Chin. Phys. B, 2022, Vol. 31(11): 117304    DOI: 10.1088/1674-1056/ac6eee

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 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
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.
Keywords:  GaN-based device      surface reconstructions      transition metal dichalcogenide (TMD)      absorption spectra  
Received:  13 April 2022      Revised:  10 May 2022      Accepted manuscript online:  12 May 2022
PACS:  73.40.Kp (III-V semiconductor-to-semiconductor contacts, p-n junctions, and heterojunctions)  
Fund: 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.
Corresponding Authors:  Kai Cheng, Jijun Zhao     E-mail:;

Cite this article: 

Yinlu Gao(高寅露), Kai Cheng(程开), Xue Jiang(蒋雪), and Jijun Zhao(赵纪军) Interface engineering of transition metal dichalcogenide/GaN heterostructures: Modified broadband for photoelectronic performance 2022 Chin. Phys. B 31 117304

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