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Recently fabricated two-dimensional phosphorene crystal structures have demonstrated great potential in applications of electronics. In this paper, strain effect on the electronic band structure of phosphorene was studied using first-principles

Recently fabricated two-dimensional phosphorene crystal structures have demonstrated great potential in applications of electronics. In this paper, strain effect on the electronic band structure of phosphorene was studied using first-principles methods including density functional theory (DFT) and hybrid functionals. It was found that phosphorene can withstand a tensile stress and strain up to 10 N/m and 30%, respectively. The band gap of phosphorene experiences a direct-indirect-direct transition when axial strain is applied.

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Date Created
  • 2014-08-04
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  • Text
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    Identifier
    • Digital object identifier: 10.1103/PhysRevB.90.085402
    • Identifier Type
      International standard serial number
      Identifier Value
      2469-9969
    • Identifier Type
      International standard serial number
      Identifier Value
      2469-9950
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    Peng, Xihong, Wei, Qun, & Copple, Andrew (2014). Strain-engineered direct-indirect band gap transition and its mechanism in two-dimensional phosphorene. PHYSICAL REVIEW B, 90(8), 085402. http://dx.doi.org/10.1103/PhysRevB.90.085402

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