electronic arrangement in hexagonal boron nitride
Release time:
2018-10-27
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.
