Low-energy electron reflectivity from graphene: First-principles computations and approximate models

• Published in: Ultramicroscopy Vol. 130; pp. 101 - 108
• Main Authors: Feenstra, R.M., Widom, M.
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 01.07.2013
• Subjects: Electron reflectivity; Graphene; Low-energy electron microscopy; Surface; Low-energy electron microscopy; Electron reflectivity; Graphene; Surface
• ISSN: 0304-3991; 1879-2723
• DOI: 10.1016/j.ultramic.2013.02.011

A computational method is developed whereby the reflectivity of low-energy electrons from a surface can be obtained from a first-principles solution of the electronic structure of the system. The method is applied to multilayer graphene. Two bands of reflectivity minima are found, one at 0–8eV and the other at 14–22eV above the vacuum level. For a free-standing slab with n layers of graphene, each band contains n−1 zeroes in the reflectivity. Two additional image-potential type states form at the ends of the graphene slab, with energies just below the vacuum level, hence producing a total of 2n states. A tight-binding model is developed, with basis functions localized in the spaces between the graphene planes (and at the ends of the slab). The spectrum of states produced by the tight-binding model is found to be in good agreement with the zeros of reflectivity (i.e. transmission resonances) of the first-principles results. ► Developed method for simulation of low-energy electron reflectivity spectra. ► Reflectivity spectra of graphene are computed by a first-principles method. ► Comparison is made between results from first-principles and from a tight-binding model.