Ab-initio simulations of MoS2 transistors: From mobility calculation to device performance evaluation

In this paper we present the first ab-initio quantum transport simulations of single-layer MoS₂ field-effect transistors including electron-phonon scattering. It is shown that the relatively high ON-current and the negative differential resistance observed in previous studies are artifacts of the applied models and not physical effects. Despite a relatively high phonon-limited mobility (220 cm²/Vs) single-layer MoS₂ cannot compete with strained-Si or III-V for potential application as high-performance logic switch. Its electron injection velocity ranging from 1.5e6 to 2.6e6 cm/s is too low for that purpose.