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93 strain

93 strain

We present first-principles density functional calculations that clarify the electronic properties of carbon defects in hexagonal boron nitride ( h -BN) monolayers under biaxially applied strains. We find that strain can control the ionization energies of both donor and acceptor states. Furthermore, we also find that strain can lead to the dramatic change in conduction channel properties of donor states due to the interchange of the conduction-band-minimum state with the nearly-free-electron state. We also report the simulated scanning tunneling microscopy (STM) images of carbon defects in h -BN monolayers for experimental identification of those defects. We show that the STM images strongly reflect distinctive spatial distributions of local density of states around carbon defects depending on the substitution sites and thereby they could be identified by using STM experiments.

©2016 American Physical Society

Physics Subject Headings (PhySH)
  1. Research Areas
  1. Physical Systems
Authors & Affiliations

Yoshitaka Fujimoto 1,* and Susumu Saito 1,2,3

  • 1 Department of Physics, Tokyo Institute of Technology, 2-12-1 Oh-okayama, Meguro-ku, Tokyo 152-8551, Japan
  • 2 International Research Center for Nanoscience and Quantum Physics, Tokyo Institute of Technology, 2-12-1 Oh-okayama, Meguro-ku, Tokyo 152-8551, Japan
  • 3 Materials Research Center for Element Strategy, Tokyo Institute of Technology, 4259 Nagatsuta-cho, Midori-ku, Yokohama, Kanagawa 226-8503, Japan
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We present first-principles density functional calculations that clarify the electronic properties of carbon defects in hexagonal boron nitride $(h$-BN) monolayers under biaxially applied strains. We find that strain can control the ionization energies of both donor and acceptor states. Furthermore, we also find that strain can lead to the dramatic change in conduction channel properties of donor states due to the interchange of the conduction-band-minimum state with the nearly-free-electron state. We also report the simulated scanning tunneling microscopy (STM) images of carbon defects in $h$-BN monolayers for experimental identification of those defects. We show that the STM images strongly reflect distinctive spatial distributions of local density of states around carbon defects depending on the substitution sites and thereby they could be identified by using STM experiments.