Si, S, B掺杂单层黑磷的第一性原理计算

he geometrical structures，stabilities，electronic structures and magnetic properties of Si, S, B doping monolayer black phosphorus are investigated based on the first-principles calculation of density functional theory. The results show that the geometrical deformation were occurred on Si-, S- and B-doped system, and the deformation of Si-doped system is minimized, and the deformation of B-doped system is the biggest. The intrinsic monolayer black phosphorus has a direct bandgap of 0.89 eV and with no magnetic. The doped system can modulate the band gap, and the Si and S doping systems have the magnetic moment of 0.34 μB, 0.98 μB, respectively. But the B-doped system is non-magnetic. It has great significance for black phosphorus applied in spin electronic devices because of the magnetic properties of the doped system.