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Anomalous doping effect in black phosphorene using first-principles calculations.

Weiyang Yu1, Zhili Zhu, Chun-Yao Niu

  • 1International Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University, Zhengzhou, 450001, China. jiayu@zzu.edu.cn.

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|June 9, 2015
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Summary

Doping phosphorene sheets with different elements alters their electronic properties. Even-valence electron dopants create metallic phosphorene, while odd-valence electron dopants maintain semiconducting behavior, offering device tuning.

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Phosphorene, a 2D allotrope of phosphorus, exhibits unique electronic and optical properties.
  • Tuning phosphorene's properties is crucial for advanced electronic and optoelectronic applications.

Purpose of the Study:

  • Investigate the impact of substitutional doping on phosphorene's electronic structure and stability.
  • Explore the relationship between dopant valence electrons and resulting material properties.

Main Methods:

  • First-principles density functional theory (DFT) calculations.
  • Analysis of geometries, electronic structures, and thermodynamic stabilities.
  • Calculation of formation energies for doped phosphorene systems.

Main Results:

  • Dopant valence electron count dictates electronic properties: even leads to metallic, odd to semiconducting.
  • Observed even-odd oscillating behavior in electronic properties.
  • Calculated formation energies indicate thermodynamic stability for various substitutional dopants.

Conclusions:

  • Substitutional doping offers a viable strategy to engineer phosphorene's electronic characteristics.
  • The study reveals a novel method for tuning phosphorene for electronic and photoelectronic devices.
  • Thermodynamically stable doped phosphorene opens avenues for practical applications.