Anomalous doping effect in black phosphorene from first-principles calculations

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Yu, Weiyang; Zhu, Zhili; Niu, Chun-Yao; Li, Chong; Cho, Jun-Hyung; Jia, Yu;
  • Related identifiers: doi: 10.1039/C5CP01732G
  • Subject: Physics - Computational Physics | Condensed Matter - Materials Science
    arxiv: Condensed Matter::Strongly Correlated Electrons | Condensed Matter::Materials Science | Physics::Atomic and Molecular Clusters | Condensed Matter::Superconductivity

Using first-principles density functional theory calculations, we investigate the geometries, electronic structures, and thermodynamic stabilities of substitutionally doped phosphorene sheets with group III, IV, V, and VI elements. We find that the electronic properties... View more
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