Tunable Electronic Properties of Substitutionally Doped CSb Monolayer

Abstract

Atomic alternate doping is the experimentally implementable and most effective method to change the electronic properties and modulate bandgaps of 2D materials. Herein, fundamental electronic properties of single‐atom‐doped monolayer CSb are investigated using a density generalization based on the first‐principles approach. The dopant atoms cover main families from group III to group VI due to the one more or one less electron than the C (or Sb atoms). The calculations show that through substitutional doping (Si/Ge/O/S atom replaces one C atom or Al/Ga/P atom replaces one Sb atom), the monolayer CSb‐doped system can be transformed from indirect bandgap semiconductor into direct bandgap semiconductor. More interestingly, the localized short‐range magnetic properties are found in monolayer CSb when one C atom is substitutionally doped with N or As atoms, while the long‐range magnetic properties are found in monolayer CSb when one Sb atom is substitutionally doped with O or S atoms. The introduced magnetic moment ranges from −0.150 to 0.314 μB. A valuable basis and reference data for the application of CSb‐doped systems in next‐generation electronics and spintronics devices will be provided.