Electronic and optical properties of bilayer blue phosphorus

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Mogulkoc Y., Modarresi M., Mogulkoc A., Ciftci Y.

COMPUTATIONAL MATERIALS SCIENCE, vol.124, pp.23-29, 2016 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 124
  • Publication Date: 2016
  • Doi Number: 10.1016/j.commatsci.2016.07.015
  • Journal Name: COMPUTATIONAL MATERIALS SCIENCE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.23-29
  • Keywords: Blue phosphorus, Density functional theory, Tight-binding, Optical properties, 1ST-PRINCIPLES, SILICENE, BLACK, DFT, DENSITY, STRAIN
  • Gazi University Affiliated: Yes

Abstract

We investigate the electronic and optical properties of monolayer and stacking dependent bilayer blue phosphorus in the framework of density functional theory (DFT) and tight-binding approximations. We extract the hopping parameters of TB Hamiltonian for monolayer and bilayer blue phosphorus by using the DFT results. The variation of energy band gap with applied external electric field for two different stacks of bilayer blue phosphorus are also shown. We examine the linear response of the systems due to the external electromagnetic radiation in terms of the dielectric functions in the DFT theory. The relatively large electronic band gap and possibility of exfoliation form bulk structure due to weak interlayer coupling, make blue phosphorus an appropriate candidate for future electronic devices. (C) 2016 Elsevier B.V. All rights reserved.