Properties of BSi6N monolayers derived by first-principle computation

The buckling effects due to BN-bonds in BN-codoped silicene, BSi6N, on structural stability, electronic band structure, and mechanical, thermal optical properties are studied systematically by first-principle calculations within density functional theory. In the presence of BN-bonds, a high warping BSi6N indicating effect is found repulsive interaction between B N atoms. It thus breaks sublattice symmetry silicene opens up bandgap. leads decrease its stiffness induces fractures at small values applied strain. finite bandgap caused enhancement Seebeck coefficient figure merit, redshift peak dielectric response. By increasing distance atoms i.e. for without flatter compared pristine silicene. structure ultimate strain increased. breaking very weak revealed. As result, merit stay small. A reduction response seen an indirect