Electronic and magnetic properties of B-Doped XS (X = Zn and Cd): A density functional theory study

Ab-initio calculations were performed to study the electronic and magnetic properties of boron doped XS (X = Zn and Cd) systems. The structural stability of doped systems is analyzed in terms of formation energy and found that B@S site in ZnS is more energetically favorable than that of B@S in CdS system. Our calculations show that B-doping at S-site (B@S) induced magnetism in XS structures, which can be explained on the basis of electronegativity difference between the dopant and host atoms. It is evident that B 2p orbitals are playing the major role to generate magnetism in both (ZnS and CdS) doped systems. In contrast, B-doping at Zn/Cd sites in XS structures, leads the systems to n-type non-magnetic conductor. Furthermore, the impact of B-doping at different S sites is studied to probe the stable magnetic ground state. Finally, the magnetic transition temperature (Tc) is also computed. •B@S ZnS doped system is more energetically favorable than that of B@S CdS.•B@S doping exhibits magnetism in both ZnS and CdS systems.•B@Zn doped ZnS and B@Cd doped CdS systems show n-type nonmagnetic behavior.