Exploring the effect of dopant (Si,P, S,Ge, Se,and Sb) in arsenene: A DFT study

The structural, electronic and magnetic properties of arsenene were investigated using DFT (density functional theory). The charge transfer, large biding energies, and short bond lengths indicate that the doped structures are robust. Si, S, Ge and Se doping induce magnetic state in arsenene. The principal contribution to the magnetic moment is originated in the p-orbital of dopants and adjacent As atoms, as is suggested by the results of the application of PDOS (Projected Density of States). More importantly, the low effective mass of electrons in arsenene doped by Si, P and Sb implies high carrier mobility, which indicates the three types of structures are high efficiency n-type semiconductors.