SILICENE BAND STRUCTURE CALCULATIONS USING SEMI-EMPIRICAL PSEDOPOTENTIAL METHOD

A new method for calculating the electronic band structure of silicene in terms of the density functional theory us-ing a model pseudopotential with a small number of adjustable parameters is proposed. The approach is based on the self-consistent solution of the Kohn-Sham equation, in which the true potential created by nuclei and all electrons is replaced by an effective potential acting on valence electrons only. As an initial approximation for this potential, it is proposed to use the pseudopotential of bulk silicon, which best determines its band struc-ture. The dispersion of electrons in the most symmetrical directions of the Brillouin zone of silicene has been cal-culated. It is shown that the band structure of this material determined in the framework of this approach is in qualitative agreement with the results obtained using first-principles methods, as well as tight binding method and kp-perturbation theory. In particular, the presence of a linear dispersion for charge carriers near K and K' points located at the boundary of the Brillouin zone is demonstrated.

Authors: S. O. Kim, G. F. Glinskii

Direction: Physical Phenomena in a Solid Body, Liquids and Gases

Keywords: Silicene, band structure, density functional, pseudopotential

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