Native point defects in few-layer phosphorene

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

Research output: Contribution to journalArticlepeer-review

115 Citations (Scopus)


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.

Original languageEnglish
Article number045433
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number4
Publication statusPublished - 2015 Jan 28


Dive into the research topics of 'Native point defects in few-layer phosphorene'. Together they form a unique fingerprint.

Cite this