Features of Electronic, Mechanical, and Electromechanical Properties of Fluorinated Diamond Films of Nanometer Thickness

摘要

Electronic, elastic, and electromechanical properties of the quasi-two-dimensional diamond films of cubic and hexagonal symmetry with fluorinated surfaces were studied using electronic band structure calculations in the framework of density functional theory Perdew-Burke-Ernzerhof and self-consistent GW methods. Predicted two-dimensional elastic constants and acoustic velocities of the films coincide well with available experimental data. It was found that both methods predict drastically different dependencies of the band gaps, electromechanical responses, and charge carrier effective masses upon the films' thicknesses.