Versatile electronic and magnetic properties of chemically doped 2D platinum diselenide monolayers: A first-principles study

Abstract

First-principles calculations have been performed to study the chemically doped platinum diselenide (PtSe2) monolayers. We examine the stability of different doping sites by calculating the formation energy. The different electronic and magnetic characters originate from hybridization between the dopants and nearest local atoms. Exceptional electronic and magnetic characters are observed in the B-, P-, Li-, and Ca-doped cases because of doping site independence. The magnetic behavior of the dopant atoms is found to be complex because of interplay between strong structural relaxation, spin lattice coupling, and crystal field splitting. More interestingly, the ferromagnetic half metallic character obtained in B- and N-doped cases, expected to be very useful because of large half metallic energy bandgap. The interaction between dopants is analyzed as a function of their separation, showing that substitution typically counteracts spin polarization. The long range ferromagnetic behavior can be established with improved stability which suggest the high magnetic transition temperatures, found for the B-, F-, N-, P-, and Li-doped at Pt sites which make them potential candidate for applications in electronic devices as well as in spintronics.