Electronic, optical property and carrier mobility of graphene, black phosphorus, and molybdenum disulfide based on the first principles

The band structure, density of states, optical properties, carrier mobility, and loss function of graphene, black phosphorus (BP), and molybdenum disulfide (MoS₂) were investigated by the first-principles method with the generalized-gradient approximation. The graphene was a zero-band-gap semiconductor. The band gaps of BP and MoS₂ were strongly dependent on the number of layers. The relationships between layers and band gap were built to predict the band gap of few-layer BP and MoS₂. The absorption showed an explicit anisotropy for light polarized in (100) and (001) directions of graphene, BP, and MoS₂. This behavior may be readily detected in spectroscopic measurements and exploited for optoelectronic applications. Moreover, graphene (5.27×10⁴ cm²·V^-1·s^-1), BP (1.5×10⁴ cm²·V^-1·s^-1),and MoS₂(2.57×10² cm²·V^-1·s^-1) have high carrier mobility. These results show that graphene, BP, and MoS₂ are promising candidates for future electronic applications.