Abstract
We present an ab initio, self consistent density functional theory (DFT) description of ground state electronic and related properties of hexagonal boron nitride (hex-BN). We used a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism. We rigorously implemented the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF). The method ensures a generalized minimization of the energy that is far beyond what can be obtained with self-consistency iterations using a single basis set. The method leads to the ground state of the material, in a verifiable manner, without employing over-complete basis sets. Consequently, our results possess the full, physical content of DFT, as per the second DFT theorem. We report the ground state band structure, band gap, total and partial densities of states, and electron and hole effective masses. Our calculated, indirect band gap of 4.37 eV,obtained with room temperature experimental lattice constant, is in agreement with the measured value of 4.3 eV. The valence band maximum is slightly to the left of the K point, while the conduction band minimum is at the M point. Our calculated total width of the valence and total and partial densities of states are in agreement with corresponding, experimental findings.
Highlights
We present an ab-initio, self-consistent density functional theory (DFT) description of ground state electronic and related properties of hexagonal boron nitride (h-BN)
We report the ground state band structure, band gap, total and partial densities of states, and electron and hole effective masses of hexagonal boron nitride (h-BN)
From the content of the table, we infer a lack of consensus on the direct or indirect nature of the band gap, and on its numerical value—notwithstanding some of the discrepancies may be due to differences in sample purity, thickness and measurement temperature
Summary
Properties of hexagonal boron nitride (h-BN), with a graphite-like crystal structure, provide a basis for many applications. It is employed as a good electrical insulator, with excellent thermal conductivity, for crystal growth and molecular beam epitaxy. Hexagonal boron nitride (h-BN) is a wide band gap material with high chemical and thermal stability. From the content of the table, we infer a lack of consensus on the direct or indirect nature of the band gap, and on its numerical value—notwithstanding some of the discrepancies may be due to differences in sample purity, thickness (for films) and measurement temperature
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