Lithium complexes of doped phosphorene nanoflakes with aluminum, silicon and sulfur

This work is a computational study about lithium complexes of phosphorene nanoflakes doped with Al, Si and S. The results show that structural and electronic characteristics of lithium-phosphorene complexes can be modified depending on the type of heteroatom and its doping degree. This computational point of view gives valuable insights into the research of doped phosphorene materials and their potential applications. [Display omitted] •Doping with Al, Si and S of phosphorene nanoflakes generate significant structural deformations on the phosphorus framework.•The interaction between Li and doped nanoflakes exhibits a polar covalent character according to EDA and NBO analyses.•The band gap of phosphorene nanoflake can be changed from 1.8 eV to 0.07 eV by the action of doping and the inclusion of Li atoms. The electronic structure of lithium complexes of phosphorene nanoflakes substituted with Al, Si and S have been studied using dispersion corrected TPSS functional. The doping conduces to notable structural changes in nanoflakes compared to the pristine system. For example, Al and Si generate a concave geometry while S leads to a convex structure of the nanoflakes. This variation is due to the relative strengths of bonding in AlP, SiP, LiS within the 2D structure. Likewise, the interaction energies are very high for all complexes; however, the more electropositive atom, in this case Al, can produce the reduction of interaction energy. The Energy Decomposition Analysis and charge distribution indicate that the interaction with Li has a polar covalent character, which is related to forming a strong chemical bond between Li and doped nanoflakes. Finally, it was observed that lithium complexes have a band gap that oscillates between 0.07 and 0.6 eV.