Single layer MoS2 band structure and transport

In this work, monolayer MoS₂ band structure was studied by LDA+GW and the effective masses and dielectric constant were extracted. The effective mass was used to model a short channel FET device. The simulated transport characteristics are similar to previously reported results even though our improved model indicates a heavier effective mass and higher valley degeneracy factor. The large band gap in this 2D material and high I_ON/I_OFF ratio in nominal and fabricated devices make it worthy to explore this material for device applications. More precise band structure is required to have a better understanding about this material. The band structure could be more precisely obtained by using larger mesh size and higher cut-off energy for plane wave expansions. More sophisticated device transport simulations tight binding model would be required to capture the confinement effects.