Carrier mobility of MoS2 nanoribbons with edge chemical modification

Abstract

We have investigated the electronic structures and carrier mobilities of MoS₂ monolayer sheets and armchair nanoribbons with chemical modification using the density functional theory combined with the Boltzmann transport method with relaxation time approximation. It is shown that the hole mobility (96.62 cm² V⁻¹ s⁻¹) in monolayer sheets is about twice that of the electron mobility (43.96 cm² V⁻¹ s⁻¹). The charge mobilities in MoS₂ armchair nanoribbons can be regulated by edge modification owing to the changing electronic structures. In pristine armchair nanoribbons, the electron and hole mobilities are about 30 cm² V⁻¹ s⁻¹ and 25 cm² V⁻¹ s⁻¹, respectively. When the edges are terminated by H or F atoms, the hole mobility will enhance obviously even 10 times that in pristine ribbons, and the electron mobility is comparable with that in MoS₂ sheets.