Electronic and optical properties of bilayer blue phosphorus

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Mogulkoc Y., Modarresi M., MOĞULKOÇ A., ÇİFTCİ Y.

COMPUTATIONAL MATERIALS SCIENCE, ss.23-29, 2016 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Basım Tarihi: 2016
  • Doi Numarası: 10.1016/j.commatsci.2016.07.015
  • Dergi Adı: COMPUTATIONAL MATERIALS SCIENCE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.23-29
  • Anahtar Kelimeler: Blue phosphorus, Density functional theory, Tight-binding, Optical properties, 1ST-PRINCIPLES, SILICENE, BLACK, DFT, DENSITY, STRAIN
  • Ankara Üniversitesi Adresli: Evet

Özet

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.