2011/06/04 by R. H. Miwa, T. M. Schmidt, A. Fazzio +1 · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Adsorption #Amorphous solid #Bilayer graphene #Charge density #Chemical and Physical Properties of Materials #Chemical physics #Chemistry #Computational chemistry #Crystallography #Density functional theory #Doping #Graphene #Graphene nanoribbons #Graphene research and applications #Materials science #Nanotechnology #Optoelectronics #Physical chemistry #Quantum and electron transport phenomena #cond-mat.mtrl-sci
paper · pdf · doi:10.1063/1.3653261
arxiv created 2011/06/04 · openalex publication_date 2011/10/17 · arxiv updated 2015/05/28 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
We have performed an ab initio theoretical investigation of a graphene sheet adsorbed on amorphous SiO2 surface (G/a-SiO2). We find that graphene adsorbs on the a-SiO2 surface through van der Waals interactions. The inhomogeneous topology of the a-SiO2 clean surface promotes a total charge density displacement on the adsorbed graphene sheet, giving rise to electron-rich as well as hole-rich regions on the graphene. Furthermore, the adsorbed graphene sheet exhibits a net total charge density gain. In this case, the graphene sheet becomes n-type doped, however, no chemical bonds form at the graphene–SiO2 interface. The electronic charge transfer from a-SiO2 to the graphene sheet occurs upon the formation of a partially occupied level lying above the Dirac point. We find that this partially occupied level comes from the three-fold coordinated oxygen atoms in the a-SiO2 substrate.