Electron density distribution and screening in rippled graphene sheets

Abstract

Single-layer graphene sheets are typically characterized by long-wavelength corrugations (ripples) which can be shown to be at the origin of rather strong potentials with both scalar and vector components. We present an extensive microscopic study, based on a self-consistent Kohn-Sham-Dirac density-functional method, of the carrier density distribution in the presence of these ripple-induced external fields. We find that spatial density fluctuations are essentially controlled by the scalar component, especially in nearly-neutral graphene sheets, and that in-plane atomic displacements are as important as out-of-plane ones. The latter fact is at the origin of a complicated spatial distribution of electron-hole puddles which has no evident correlation with the out-of-plane topographic corrugations. In the range of parameters we have explored, exchange and correlation contributions to the Kohn-Sham potential seem to play a minor role.Comment: 13 pages, 13 figures, submitted. High-quality figures can be requested to the author