Ab initio studies on atomic and electronic structures of black phosphorus

2010/05/01 by Yanlan Du, Chuying Ouyang, Siqi Shi +1 · 2 citations
Materials Science · Physics and Astronomy · #2D Materials and Applications #MXene and MAX Phase Materials #Semiconductor materials and interfaces

paper · doi:10.1063/1.3386509

openalex publication_date 2010/05/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/22

Abstract

The atomic and electronic properties of black phosphorus (BP), which has been recently shown to have potential application as anode material for lithium ion batteries, are studied via ab initio calculations. The calculations reveal that the interlayer interaction in BP is Van der Waals Keesom force, which is critical to the formation of the layered structure. Interestingly, we also found that the small band gap of bulk BP (0.19 eV) when compared with that of single layer BP (0.75 eV) is partly because of the interlayer Van der Waals interaction in BP. The change in a materials band structure because of Van der Waals interaction is rarely reported in literature.

Citations

• Projector augmented-wave method
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Special points for Brillouin-zone integrations
• Ab initiomolecular dynamics for liquid metals
• Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

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