Structural Stability and Electron Density Analysis of Doped Antimonene: A First-Principles Study

Abstract

In the present work, the structural stability, electronic, and magnetic properties of doped antimonene are studied in the frame work of density functional theory calculations. According to the thermodynamic parameters such as cohesive energy, binding energy, and charge transfer it can be extracted that the doped structures of antimonene are stable. The results of the band structure and the density of state show that the structure with group IV dopant is a p-type semiconductor, but the structure with group V is intrinsic and for group VI behaviors as n-type semiconductor. Based on the simulation results of this work, the magnetic moment near the Fermi level of doped antimonene has changed significantly by the P-orbital of dopants. Moreover, the effective mass of electrons and holes for the antimonene structure is calculated in the presence of impurities. By applying silicon and sulfur impurities, the effective mass of the electrons becomes larger than the holes, but by applying phosphorus impurity, the opposite results are obtained.