Electronic structure and bonding in hexagonal boron nitride

N. Ooi, A. Rairkar, L. Lindsley, James Adams

Research output: Contribution to journalArticle

107 Citations (Scopus)

Abstract

The bonding, cohesive, and electronic properties of hexagonal boron nitride were studied using density functional theory calculations. The properties of this system were calculated using three different exchange-correlation functionals (local density approximation and two forms of the generalized gradient approximation) to determine their relative predictive abilities for this system. In-plane and interplanar bonding was examined using band diagrams, the density of states, and the electron localization function. Different stackings, or arrangements of one basal plane with respect to another, were examined to determine how the bonding and electronic structure changed between different stackings. Calculated band gaps were in the 2.9-4.5 eV range and predominantly indirect, regardless of stacking or the exchange-correlation functional used. The calculated band gaps are in the low range of experimental band gap values, and do not explain the large range of experimental values.

Original languageEnglish (US)
Pages (from-to)97-115
Number of pages19
JournalJournal of Physics Condensed Matter
Volume18
Issue number1
DOIs
StatePublished - Jan 11 2006

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Boron nitride
boron nitrides
Electronic structure
Energy gap
electronic structure
Local density approximation
Electronic properties
Density functional theory
approximation
functionals
Electrons
diagrams
density functional theory
gradients
boron nitride
electronics
electrons

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Electronic structure and bonding in hexagonal boron nitride. / Ooi, N.; Rairkar, A.; Lindsley, L.; Adams, James.

In: Journal of Physics Condensed Matter, Vol. 18, No. 1, 11.01.2006, p. 97-115.

Research output: Contribution to journalArticle

Ooi, N. ; Rairkar, A. ; Lindsley, L. ; Adams, James. / Electronic structure and bonding in hexagonal boron nitride. In: Journal of Physics Condensed Matter. 2006 ; Vol. 18, No. 1. pp. 97-115.
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