Tunable electronic and magnetic properties of transition metals doped antimonene: a first-principles study

The structural, electronic and magnetic properties of transition metals (TMs)-doped (TM = Sc, Ti, V, Cr, Mn, Fe, Co, Ni and Cu) antimonene have been systematically investigated by first-principles density functional theory. The calculation results indicate that V, Cr, Mn, Fe, Co, Cu-doping induces the magnetic moment, Cr-doped antimonene exhibits diluted magnetic semiconductor property with the magnetic moments of 3 μ B, and V, Mn and Co-doping induces a half-metallic characteristic. In addition, the biaxial strain can effectively modulate the band gap of TMs-doped antimonene. More importantly, the semiconductor property of Sc and Ti doping systems exhibit direct-indirect-direct transitions under external biaxial strain. Our works demonstrate that the intriguing and diverse properties of TMs-doped antimonene systems may manifest potential applications in nanoelectronics, spintronics and magnetic storage devices.