Ab-initio calculations were performed to investigate the structural, electronic, and magnetic characteristics of the selected first row (Y = Li, Be, and B) doped zinc-blende ZnX (X = S, Se, and Te) chalcogenides. Firstly, the structural stability of the doped materials is analyzed by computing the formation energies, which substantially depends on the dopant atomic numbers and Y-doped ZnSe systems are energetically more stable. It is established that when the electronegativity of the dopant is less than that of the host atom, magnetism is induced. Our results revealed that selected intrinsically non-magnetic dopants (Y = Li, Be, and B) induce magnetic characteristics in all the studied ZnX chalcogenides structures except the B-doped ZnTe system due to a very small electronegativity difference between B and Te ions. The most striking feature of the present study is that Be-doped ZnX materials display the half-metallic ferromagnetism, and Be 2p non-degenerate orbitals are playing a major role in inducing magnetism and metallicity. Hence, the present work proposed that doping engineering with suitable impurity elements having electronegativity larger than that of the host atom could be an effective way to tune the physical properties of chalcogenides for their technological potential applications in advanced-spin-based devices.
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