Quasiparticle band structure and tight-binding model for single- and bilayer black phosphorus

Article

关键词: LOCALIZED WANNIER FUNCTIONS;    ELECTRONIC-STRUCTURE;    OPTICAL-PROPERTIES;    NANOTUBES;    ENERGY;   

DOI  :  10.1103/PhysRevB.89.201408

来源: SCIE

【 摘 要 】

By performing ab initio calculations for one-to four-layer black phosphorus within the GW approximation, we obtain a significant difference in the band gap (similar to 1.5 eV), which is in line with recent experimental data. The results are analyzed in terms of the constructed four-band tight-binding model, which gives accurate descriptions of the mono-and bilayer band structure near the band gap, and reveal an important role of the interlayer hoppings, which are largely responsible for the obtained gap difference.

【 授权许可】

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