Frontiers of Physics

, 13:138102 | Cite as

Penta-P2X (X=C, Si) monolayers as wide-bandgap semiconductors: A first principles prediction

  • Mosayeb Naseri
  • Shiru Lin
  • Jaafar Jalilian
  • Jinxing Gu
  • Zhongfang Chen
Research article
Part of the following topical collections:
  1. Inorganic Two-Dimensional Nanomaterials

Abstract

By means of density functional theory computations, we predicted two novel two-dimensional (2D) nanomaterials, namely P2X (X=C, Si) monolayers with pentagonal configurations. Their structures, stabilities, intrinsic electronic, and optical properties as well as the effect of external strain to the electronic properties have been systematically examined. Our computations showed that these P2C and P2Si monolayers have rather high thermodynamic, kinetic, and thermal stabilities, and are indirect semiconductors with wide bandgaps (2.76 eV and 2.69 eV, respectively) which can be tuned by an external strain. These monolayers exhibit high absorptions in the UV region, but behave as almost transparent layers for visible light in the electromagnetic spectrum. Their high stabilities and exceptional electronic and optical properties suggest them as promising candidates for future applications in UV-light shielding and antireflection layers in solar cells.

Keywords

2D materials density functional calculations wide bandgap semiconductors 

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Copyright information

© Higher Education Press and Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Mosayeb Naseri
    • 1
  • Shiru Lin
    • 2
  • Jaafar Jalilian
    • 3
  • Jinxing Gu
    • 2
  • Zhongfang Chen
    • 2
  1. 1.Department of Physics, Kermanshah BranchIslamic Azad UniversityKermanshahIran
  2. 2.Department of Chemistry, University of Puerto RicoRio Piedras CampusSan JuanUSA
  3. 3.Young Researchers and Elite Club, Kermanshah BranchIslamic Azad UniversityKermanshahIran

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