Study of Single Crystalline Silicon Growth on Graphene Using Density Functional Theory

Si-Graphene heterostructure holds significant potential for high-performance electronic devices of the next generation. To design promising devices the growth of Si atop graphene needs greater attention. Also, Si thinfilm with superior quality can be developed using this technology. However, attempts are limited to grow Si on graphene, and the films produced are of low quality. Applying the density functional theory, this study explores that it is possible to grow Si on graphene. An AlN interface layer is proposed to improve the Si quality to grow as a single crystalline. Our analysis shows that the films grown on the AlN-graphene layer possessed better qualities and stability than those grown on graphene due to weak van der Waals interaction. Moreover, the Si crystal quality improves dramatically with increasing number of Si bilayers.