Properties of BSi${}_6$N monolayers derived by first-principle computation

Abstract

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.

RevTeX, 9 pages with 6 included figures

References in corpus (16)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• BoltzTraP. A code for calculating band-structure dependent quantities
• Optical properties of graphene
• Intrinsic bending flexoelectric constants in two-dimensional materials
• Is Silicene the Next Graphene?
• Spin effects in thermoelectric properties of Al and P doped zigzag silicene nanoribbons
• Energy bands of atomic monolayers of various materials: Possibility of energy gap engineering
• Density dependent electrical conductivity in suspended graphene: Approaching the Dirac point in transport
• Silicene Nanomesh
• Modeling electronic, mechanical, optical and thermal properties of graphene-like BC${}_6$N materials: Role of prominent BN-bonds
• Effects of bonded and non-bonded B/N codoping of graphene on its stability,\break interaction energy, electronic structure, and power factor
• Electronic, thermal, and optical properties of graphene like SiC${}_x$ structures: Significant effects of Si atom configurations
• Effects of photon field on heat transport through a quantum wire attached to leads
• Optical Properties of Graphene-like Two Dimensional Silicene
• Thermoelectric inversion in a resonant quantum dot-cavity system in the steady-state regime

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