Band engineering and relative stabilities of hexagonal boron nitride bilayers under biaxial strain

Yoshitaka Fujimoto and Susumu Saito
Phys. Rev. B 94, 245427 – Published 22 December 2016

Abstract

We perform first-principles total-energy calculations to investigate stabilities and electronic properties of hexagonal boron nitride (h-BN) bilayers under biaxial tensile strains. The possible stacking patterns of h-BN bilayers are investigated in detail. We show that the interlayer distances between two layers in h-BN bilayers can be changed under applied strains, and furthermore, they can decrease and increase depending on the stacking patterns of h-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 h-BN bilayers as future electronic and optoelectronic device materials.

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  • Received 10 August 2016
  • Revised 14 November 2016

DOI:https://doi.org/10.1103/PhysRevB.94.245427

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Yoshitaka Fujimoto1,* and Susumu Saito1,2,3

  • 1Department of Physics, Tokyo Institute of Technology, 2-12-1 Oh-okayama, Meguro-ku, Tokyo 152-8551, Japan
  • 2International Research Center for Nanoscience and Quantum Physics, Tokyo Institute of Technology, 2-12-1 Oh-okayama, Meguro-ku, Tokyo 152-8551, Japan
  • 3Materials Research Center for Element Strategy, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, Yokohama, Kanagawa 226-8503, Japan

  • *fujimoto@stat.phys.titech.ac.jp

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Issue

Vol. 94, Iss. 24 — 15 December 2016

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