Native point defects in few-layer phosphorene

V. Wang, Y. Kawazoe, W. T. Geng

研究成果: Article査読

108 被引用数 (Scopus)

抄録

Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene. We find that both a vacancy and a self-interstitial defect are more stable in the outer layer than in the inner layer. The formation energy and transition energy of both a vacancy and a self-interstitial P defect decrease with increasing film thickness, mainly due to the upward shift of the host valence band maximum in reference to the vacuum level. Consequently, both vacancies and self-interstitials could act as shallow acceptors, and this well explains the experimentally observed p-type conductivity in few-layer phosphorene. On the other hand, since these native point defects have moderate formation energies and are stable in negatively charged states, they could also serve as electron compensating centers in n-type few-layer phosphorene.

本文言語English
論文番号045433
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
91
4
DOI
出版ステータスPublished - 2015 1月 28

ASJC Scopus subject areas

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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