Tuning the electronic properties and band gap engineering in stanene monolayers via codoping of Mn and Al/P/Ga/As atoms: A DFT study

Abstract Using density functional theory computations, we investigated the doping characteristics of the transition metals (Mn) and group III/V elements in the stanene monolayers. The substitutional doping of atoms is described based on the electronic band structures and electron density difference plots. The codoping of Mn/Al, Mn/P, Mn/Ga and Mn/As pairs into the structure of stanene nanosheets were explored. Our results suggested that all the codoped structures are energetically stable. The single Mn-doped stanene nanosheet represents metallic character, while the pair Mn/P and Mn/As doped systems exhibit semiconductor property. In contrast, the Mn/Al and Mn/Ga codoped structures appear to be of metallic nature because of the shift of Fermi level to the valence band edge. The electron density difference diagrams showed the substantial charge accumulation around the doped adatoms. The results obtained in this work would be useful for the design of future nanoelectronic devices.