Effect of Si, Be, Al, N and S dual doping on arsenene: first-principles insights

Abstract

. Finally, the adsorption of CO molecules over pristine arsenene (p-As) and dual doped arsenene systems is investigated in terms of adsorption energy, adsorption height, charge transfer, charge density difference (CDD), work function, electronic band structures and density of states. It is observed that CO molecule has physisorption over p-As, SiAl-As, SiN-As and SiS-As systems, whereas chemisorption is reported for the SiBe-As system. Our study suggests that chemically modifying arsenene with suitable dopants might extend its applications in spintronic and gas sensing applications.