Doping a Bi atom in silicene nanoribbons in the presence of an external electric field

Abstract

The main aim of the present manuscript is analysis, and simulation different type silicene nanoribbons with edges modified by hydrogen, used in modern semiconductors. The focus of this paper is investigation the main characteristic and parameters of doping a Bi atom in the unit cell of silicene nanoribbons. The experiments are carried out with external electric field with intensity 0.1V/A. In our study we used Angstrom (A) for distance measurement, because the approximate orbital diameter of one electron in a hydrogen atom is smaller, the atomic lattice spacing in most crystals is of the same order. On the base of the conducted classification we proposed and studied two different atom configuration - the top configuration and the valley configuration. In our investigation we used density functional theory (DFT) and applied methods for synthesis and calculation of the formation energy of the doped system. The obtained result show that the optimal configuration is the top configuration. On another hand we calculated the state densities of the doped configurations and energy band of investigated structures. The contributions of the partial states Si(s), Si(p), Bi(s), Bi(p) are also analyzed.