AB INITIO CALCULATIONS OF THE CRYSTALLINE AND ELECTRONIC STRUCTURE OF 5-7 FLUOROGRAPHENE VARIETIES

Abstract

First-principle calculations of the structural and electronic properties of two new polymorphic varieties of fluorographene were performed using the density functional theory method. New layers of fluorographene can be formed during chemical adsorption of fluorine on the surface of 5-7 graphene layers. The structure of the layer of the first type is more deformed in comparison with the structure of the second type (deformation parameters DefT1 = 60,48° and DefT2 = 31,51°). Sublimation energies and band gaps are 13,85, 14,17 eV/(CF), and 4,09, 3,32 eV for CF-L5-7 layers of T1, T2 types, respectively.

Keywords

• graphene
• fluorographene
• ab initio calculations
• crystal structure
• electronic properties
• polymorphism