Electronic Structure of Boron Flat Holeless Sheet

Abstract

The electronic band structure, namely energy band surfaces and densities-of-states (DoS), of a hypothetical flat and ideally perfect, i.e., without any type of holes, boron sheet with a triangular network is calculated within a quasi-classical approach. It is shown to have metallic properties as is expected for most of the possible structural modifications of boron sheets. The Fermi curve of the boron flat sheet is found to be consisted of 6 parts of 3 closed curves, which can be approximated by ellipses representing the quadric energy-dispersion of the conduction electrons. The effective mass of electrons at the Fermi level in a boron flat sheet is found to be too small compared with the free electron mass m 0 and to be highly anisotropic. Its values distinctly differ in directions Γ–K and Γ–M: m Γ – K / m 0 ≈ 0.480 and m Γ – M / m 0 ≈ 0.052 , respectively. The low effective mass of conduction electrons, m σ / m 0 ≈ 0.094 , indicates their high mobility and, hence, high conductivity of the boron sheet. The effects of buckling/puckering and the presence of hexagonal or other type of holes expected in real boron sheets can be considered as perturbations of the obtained electronic structure and theoretically taken into account as effects of higher order.

Relative Stability of Boron Planar Clusters in Diatomic Molecular Model

“…As is mentioned above, boron (quasi)planar clusters are of special interest, as they can form a borophene–monatomic boron layer with unique properties. The B–B bond length value obtained for boron finite planar clusters in quasi-classical approximation was used for an input parameter in quasi-classical calculations of electron energy band surfaces and DoS (Density-of-State) for a flat boron sheet with a perfect (i.e., without any type of holes) triangular network [ 134 ]. It is expected to have metallic properties.…”

Nanoscience and Nanotechnology, Proceedings of the INFN-LNF 2018 Conference

“…The electronic band structure, namely energy band surfaces and densities-of-states (DoS), of a hypothetical flat and ideally perfect, i.e., without any type of holes, boron sheet with a triangular network is calculated in [19] within a quasi-classical approach. It is shown to have metallic properties as is expected for most of the possible structural modifications of boron sheets.…”

How to Calculate Condensed Matter Electronic Structure Based on Multi-Electron Atom Semi-Classical Model

“…and electronic structure (electronic density-of-states (DoS) maxima positions, band gap, impurity energy levels, etc.) parameters were calculated [6][7][8][9][10][11][12][13][14][15][16][17][18][19][20][21]; as well as some of isotopic effects in solids were successfully interpreted.…”