Nature and evolution of the band-edge states in MoS2: From monolayer to bulk

Article

关键词: HIGH-PERFORMANCE;    TRANSISTORS;    ENERGY;   

DOI  :  10.1103/PhysRevB.90.205420

来源: SCIE

【 摘 要 】

Exploring two-dimensional layered materials, such as molybdenum disulfide (MoS2), for (opto) electronic applications requires detailed knowledge of their electronic band structures. Using first-principles calculations we trace the evolution of the band structure as a function of the number of layers, starting from a monolayer, which has a direct gap, to the bulk material, which has an indirect gap. We find that, with respect to the vacuum level, the valence-band maximum (VBM) increases rapidly with the number of layers, while the conduction-band minimum (CBM) remains almost constant. For two or more layers the VBM always occurs at Gamma and the CBM occurs at K. These findings are analyzed in terms of the orbital composition of the valence- and conduction-band edges at the various high-symmetry points in the Brillouin zone.

【 授权许可】

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