Abstract
We perform first-principles total-energy calculations to investigate stabilities and electronic properties of hexagonal boron nitride (-BN) bilayers under biaxial tensile strains. The possible stacking patterns of -BN bilayers are investigated in detail. We show that the interlayer distances between two layers in -BN bilayers can be changed under applied strains, and furthermore, they can decrease and increase depending on the stacking patterns of -BN bilayers. We find that the band gaps are tunable by applying strains. We also find that tensile strains can give rise to a transformation from an indirect- to a direct-gap semiconductor in the case of the most stable stacking bilayer. These results indicate the high importance of -BN bilayers as future electronic and optoelectronic device materials.
- Received 10 August 2016
- Revised 14 November 2016
DOI:https://doi.org/10.1103/PhysRevB.94.245427
©2016 American Physical Society