Native point defects in few-layer phosphorene

2014/09/30 by Vei Wang, V. Wang, Yoshiyuki Kawazoe +2 · 131 citations
Chemistry · Energy · Materials Science · Physics and Astronomy · #2D Materials and Applications #Advanced Photocatalysis Techniques #Band gap #Chemical physics #Chemistry #Condensed matter physics #Crystallographic defect #Layer (electronics) #MXene and MAX Phase Materials #Materials science #Molecular physics #Molecule #Nanotechnology #Optoelectronics #Phosphorene #Physics #Vacancy defect #cond-mat.mtrl-sci #van der Waals force

paper · pdf · doi:10.1103/physrevb.91.045433

published in Physical Review B 91(4) (American Physical Society) · 10 pages, 12 figures

openalex publication_date 2015/01/28 · arxiv created 2015/08/20 · arxiv updated 2015/08/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

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.

Citations

• Projector augmented-wave method
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Generalized Gradient Approximation Made Simple
• New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
• Single-layer MoS2 transistors
• Rationale for mixing exact exchange with density functional approximations
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• Special points for Brillouin-zone integrations
• Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
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• Refinement of the crystal structure of black phosphorus

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