First-principles Study of Electronic and Magnetic Properties of Two-dimensional Hexagonal Boron Nitride Doped with Germanium and Tin Atoms

For the study of geometrical structure, stability, and electronic magnetic properties Germanium tin-doped two-dimensional hexagonal boron nitride (h-BN), First-principles calculations have been carried out. Plane-wave pseudo-potential method in association with density functional theory (DFT) framework used Quantum ESPRESSO codes has implemented to perform calculations. A 3X3 supercell size substitutional doping a single Boron or Nitrogen atom was out for study. Pristine h-BN showed non-magnetic behavior comprehensive gap material having an indirect band 4.64eV. The effect Ge Sn atoms at B-site energetically more favorable than N-site. defected sheet found be severely distorted remarkable alteration bond length angles around sites. doped semiconducting reduced comparison insulating nature pristine h-BN, whereas half metallicity noticed system. Both systems moment 1.0 µB.