石墨烯等二维晶体上的氮化物范德华外延有望突破衬底材料对氮化物外延生长的限制，是近年来该领域新的研究热点。深入理解成核机制、晶格取向关系等界面基础科学问题，是实现高质量氮化物范德华外延的前提和关键。本项目拟通过第一性原理计算，围绕表面能、表面原子扩散势垒、界面形成能等关键参数系统分析范德华外延成核过程；通过体系总能计算，结合球差电镜等表征手段探索界面的原子构型和成键方式；尝试通过石墨烯氮化、III族金属原子预处理，石墨烯/AlN复合缓冲层二次退火等方法实现界面原子排布及面内晶格取向关系的精细调控，并最终获得石墨烯上的高质量氮化物外延。本项目的顺利实施，有望深入理解界面原子构型的形成规律、掌握调控技术，解决氮化物范德华外延的关键性科学、技术问题，抢占国际学术前沿，为拓展氮化物在柔性电子学等新兴领域的应用奠定材料基础，也将为其他半导体材料的范德华异质外延提供借鉴。

The growth of single-crystalline III-nitride films with low stress and dislocation density is crucial for the semiconductor industry. It is still limited by the large lattice and thermal mismatch between the epi-layer and substrate. The van der Waals epitaxy (QvdWE) growth of high-quality nitrides film on graphene and its application has been a hot topic in the area of nitrides growth. Guided by the DFT calculations, the key factors of nitride nucleation will be analyzed. The interface atomic configuration and bond formation will be studied by characterization and calculation. Furthermore, many new methods will be explored, for instance, nitrogen doping, metal atom surface re-construction, re-annealing to perform high-quality nitrides van der Waals epitaxy growth. The success of our project will be helpful to understand the fundamental physics of nitrides van der Waals epitaxy. It will be helpful to expand the application of nitride materials in many areas.