中国物理B ›› 2023, Vol. 32 ›› Issue (6): 66801-066801.doi: 10.1088/1674-1056/ac92d6

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A first-principles study on remote van der Waals epitaxy through a graphene monolayer on semiconductor substrates

Rui Hou(侯锐)1,2 and Shenyuan Yang(杨身园)1,2,†   

  1. 1 State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China;
    2 College of Materials Science and Opto-electronic Technology, University of Chinese Academy of Sciences, Beijing 100049, China
  • 收稿日期:2022-08-15 修回日期:2022-08-15 接受日期:2022-09-19 出版日期:2023-05-17 发布日期:2023-06-12
  • 通讯作者: Shenyuan Yang E-mail:syyang@semi.ac.cn
  • 基金资助:
    Project supported by the National Key R&D Program of China (Grant No. 2019YFA0708202) and the National Natural Science Foundation of China (Grant No. 12074369).

A first-principles study on remote van der Waals epitaxy through a graphene monolayer on semiconductor substrates

Rui Hou(侯锐)1,2 and Shenyuan Yang(杨身园)1,2,†   

  1. 1 State Key Laboratory of Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing 100083, China;
    2 College of Materials Science and Opto-electronic Technology, University of Chinese Academy of Sciences, Beijing 100049, China
  • Received:2022-08-15 Revised:2022-08-15 Accepted:2022-09-19 Online:2023-05-17 Published:2023-06-12
  • Contact: Shenyuan Yang E-mail:syyang@semi.ac.cn
  • Supported by:
    Project supported by the National Key R&D Program of China (Grant No. 2019YFA0708202) and the National Natural Science Foundation of China (Grant No. 12074369).

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摘要： To investigate the mechanism of remote epitaxy, where the overlayer can follow the same crystalline structure as the underlying semiconductor substrate through a thin two-dimensional interlayer, we systematically study the potential fluctuations of graphene covered Si, GaAs, and GaN substrates from first-principles. We find that the uneven semiconductor surface, the distorted graphene, and the non-uniform interface charge transfer make significant contributions to the potential fluctuation. The semiconductor substrate with different surface reconstructions and orientations will generate different potential fluctuations through the graphene interlayer. We also calculate and compare the adsorption of adatoms on graphene covered substrates. The adsorption energies of adatoms not only depend on their distances to the underlying semiconductor surface, but are also sensitive to the direction of the charge transfer at the graphene/substrate interface. Changing the semiconductor reconstruction or orientation could even reverse the order of the adsorption energies of cation and anion adatoms by reversing the interface charge transfer direction, leading to a change in the growth orientation of the overlayer. Our study improves the understanding of the mechanism of remote epitaxy, and reveals that it is possible to control the initial nucleation and orientation of overlayers by changing the semiconductor reconstructions and/or orientations in remote epitaxy.

关键词: interface, adsorption, remote epitaxy, first-principles

Abstract: To investigate the mechanism of remote epitaxy, where the overlayer can follow the same crystalline structure as the underlying semiconductor substrate through a thin two-dimensional interlayer, we systematically study the potential fluctuations of graphene covered Si, GaAs, and GaN substrates from first-principles. We find that the uneven semiconductor surface, the distorted graphene, and the non-uniform interface charge transfer make significant contributions to the potential fluctuation. The semiconductor substrate with different surface reconstructions and orientations will generate different potential fluctuations through the graphene interlayer. We also calculate and compare the adsorption of adatoms on graphene covered substrates. The adsorption energies of adatoms not only depend on their distances to the underlying semiconductor surface, but are also sensitive to the direction of the charge transfer at the graphene/substrate interface. Changing the semiconductor reconstruction or orientation could even reverse the order of the adsorption energies of cation and anion adatoms by reversing the interface charge transfer direction, leading to a change in the growth orientation of the overlayer. Our study improves the understanding of the mechanism of remote epitaxy, and reveals that it is possible to control the initial nucleation and orientation of overlayers by changing the semiconductor reconstructions and/or orientations in remote epitaxy.

Key words: interface, adsorption, remote epitaxy, first-principles

中图分类号:  (Solid surfaces and solid-solid interfaces: structure and energetics)

  • 68.35.-p
68.43.Bc (Ab initio calculations of adsorbate structure and reactions) 73.90.+f (Other topics in electronic structure and electrical properties of surfaces, interfaces, thin films, and low-dimensional structures) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections)