Construction of van der Waals substrates for largely mismatched heteroepitaxy systems using first principles  

作　　者：ZhiMing Shi XiaoJuan Sun YuPing Jia XinKe Liu ShanLi Zhang ZhanBin Qi DaBing Li 

机构地区：[1]State Key Laboratory of Luminescence and Applications,Changchun Institute of Optics,Fine Mechanics and Physics,Chinese Academy of Sciences,Changchun 130033,China [2]Center of Materials Science and Optoelectronics Engineering,University of Chinese Academy of Sciences,Beijing 100049,China

出　　处：《Science China(Physics,Mechanics & Astronomy)》2019年第12期89-95,共7页中国科学：物理学、力学、天文学（英文版）

基　　金：supported by the National Natural Science Fund for Distinguished Young Scholars(Grant No.61725403);the Special Fund for Research on National Major Research Instruments(Grant No.61827813);the National Natural Science Foundation of China(Grant Nos.61874118,61834008,and 61804152);the Key Program of the International Partnership Program of CAS(Grant No.181722KYSB20160015);the Special Project for Inter-government Collaboration of the State Key Research and Development Program(Grant No.2016YFE0118400);the Jilin Provincial Science&Technology Department(Grant No.20180201026GX);the CAS Research and Development Project of Scientific Research Instruments and Equipment;the Youth Innovation Promotion Association of CAS;supported by the CAS Pioneer Hundred Talents Program

摘　　要：The high density of defects induced by large strains in largely mismatched heteroepitaxy systems, such as AlN and GaN, because of the large lattice and thermal mismatch between substrates and epilayers is the bottleneck problem. Graphene-assisted van der Waals(vdW) heteroepitaxy offers a new opportunity to resolve this problem. However, it suffers from the difficulty of nucleation. Here we theoretically assess the effects of five 2D materials for vdW heteroepitaxy of AlN and GaN, including graphene, hBN, MoS2, gC3N, and gC3N4, and provide physical insights using first-principle calculations. MoS2 and gC3N exhibit significant potential to overcome the shortcomings of graphene owing to their appropriate binding strengths and Al(or Ga)diffusion barriers. Moreover, the interface behavior between the epilayers and the substrates are carefully analyzed. Our findings are helpful not only for obtaining high-quality AlN and GaN films but also for developing new criterions to discover effective 2D materials for vdW heteroepitaxy.The high density of defects induced by large strains in largely mismatched heteroepitaxy systems, such as AlN and GaN, because of the large lattice and thermal mismatch between substrates and epilayers is the bottleneck problem. Graphene-assisted van der Waals（vdW） heteroepitaxy offers a new opportunity to resolve this problem. However, it suffers from the difficulty of nucleation. Here we theoretically assess the effects of five 2D materials for vdW heteroepitaxy of AlN and GaN, including graphene, hBN, MoS2, gC3N, and gC3N4, and provide physical insights using first-principle calculations. MoS2 and gC3N exhibit significant potential to overcome the shortcomings of graphene owing to their appropriate binding strengths and Al（or Ga）diffusion barriers. Moreover, the interface behavior between the epilayers and the substrates are carefully analyzed. Our findings are helpful not only for obtaining high-quality AlN and GaN films but also for developing new criterions to discover effective 2D materials for vdW heteroepitaxy.

关 键 词：VAN der WAALS EPITAXY 2D materials first principles 

分 类 号：TN3[电子电信—物理电子学]