Electronic properties and bulk moduli of new boron nitride polymorphs, i.e., hyperdiamond B12N12 and simple cubic B24N24, B12N12 fulborenites
| Autor: | V. L. Bekenev, V. V. Pokropivny |
|---|---|
| Rok vydání: | 2006 |
| Předmět: |
Bulk modulus
Materials science Condensed matter physics Band gap Diamond Cubic crystal system engineering.material Condensed Matter Physics Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials chemistry.chemical_compound Lattice constant chemistry Computational chemistry Boron nitride engineering Density of states Diamond cubic |
| Zdroj: | Semiconductors. 40:636-641 |
| ISSN: | 1090-6479 1063-7826 |
| DOI: | 10.1134/s1063782606060042 |
| Popis: | The energy-band structure, density of states, electron density distribution, equation of state, and bulk moduli of three boron-nitride fulborenite crystals, i.e., B12N12 with diamond lattice and B24N24, B12N12 with simple cubic lattice, whose sites contain fulborene B12N12 and B24N24 molecules, are calculated for the first time using the full-potential linearized augmented plane wave method. The following hyperdiamond B12N12 parameters were obtained: the equilibrium lattice parameter a = 1.1191 nm, the B-N bond length a BN = 0.1405 nm, the number of atoms per unit cell Z = 192, the density ρ = 2.823 g/cm3, the bulk modulus B 0 = 658 GPa, and the band gap ΔE g = 3.05 eV. This is a previously unknown unique light superhard semiconductor faujasite with a recorded bulk modulus higher than that of diamond. There are reasons to assume that it is a E phase. The characteristics of B24N24 with simple cubic lattice are as follows: the equilibrium lattice parameter a = 0.7346 nm, the B-N bond length a BN = 0.1521 nm, the number of atoms per unit cell Z = 48, the density ρ = 2.495 g/cm3, the bulk modulus B 0 = 367 GPa, and the band gap ΔE g = 3.76 eV. This material is a heteropolar semiconductor or insulator with a bulk modulus comparable with that of cubic boron nitride, as well as a new boron-nitride zeolite with channel diameter of 0.46 nm. B12N12 with simple cubic lattice is a molecular semimetal. |
| Databáze: | OpenAIRE |
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