论文标题
BSI $ _6 $ n单层的属性由第一原则计算得出
Properties of BSi$_6$N monolayers derived by first-principle computation
论文作者
论文摘要
BN代码硅的BN键，BSI $ _6 $ N对结构稳定性，电子带结构以及机械，热和光学性质产生的屈曲效应。在BN键的存在下，BSI $ _6 $ n的高翘曲表明由于B和N原子之间存在排斥相互作用，因此发现了高屈曲效果。因此，它打破了硅烯的sublattice对称性，并打开带隙。 BSI $ _6 $ n的高屈曲导致其刚度降低，从而在施加的应变值较小的情况下诱导断裂。由BN键引起的有限带隙导致Seebeck系数和功绩图的增强，并引起介电响应中峰的红移。通过增加B和N原子之间的距离，即对于不带BN键的BSI $ _6 $ N，与原始硅相比，发现了一个更平坦的BSI $ _6 $ N。结构和最终应变的刚度增加。 Sublattice对称性的破裂非常弱，并且揭示了很小的带盖。结果，Seebeck系数和功绩数字保持很小。由于间接带隙，可以看到光学响应的降低。
The buckling effects due to BN-bonds in BN-codoped silicene, BSi$_6$N, on structural stability, electronic band structure, and mechanical, thermal and optical properties are studied systematically by first-principle calculations within density functional theory. In the presence of BN-bonds, a high warping in BSi$_6$N indicating a high buckling effect is found due to the presence of a repulsive interaction between B and N atoms. It thus breaks the sublattice symmetry of silicene and opens up a bandgap. The high buckling of BSi$_6$N leads to a decrease in its stiffness and thus induces fractures at small values of applied strain. The finite bandgap caused by the BN-bonds leads to enhancement of the Seebeck coefficient and the figure of merit, and induces a redshift of a peak in the dielectric response. By increasing the distance between the B and N atoms i.e. for the BSi$_6$N without BN-bonds, a flatter BSi$_6$N is found compared to pristine silicene. The stiffness of the structure and the ultimate strain are increased. The breaking of the sublattice symmetry is very weak and a very small bandgap is revealed. As a result, the Seebeck coefficient and the figure of merit stay very small. A reduction in the optical response is seen due to an indirect bandgap.
