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

作　　者：侯锐 杨身园 Rui Hou;Shenyuan Yang(State Key Laboratory of Superlattices and Microstructures,Institute of Semiconductors,Chinese Academy of Sciences,Beijing 100083,China;College of Materials Science and Opto-electronic Technology,University of Chinese Academy of Sciences,Beijing 100049,China)

机构地区：[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

出　　处：《Chinese Physics B》2023年第6期466-475,共10页中国物理B（英文版）

基　　金：Project supported by the National Key R&D Program of China (Grant No. 2019YFA0708202);the National Natural Science Foundation of China (Grant No. 12074369)。

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, Ga As, and Ga N 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 

分 类 号：O471[理学—半导体物理]