Theoretical Study on Carrier Mobility of Hydrogenated Graphene/Hexagonal Boron-Nitride Heterobilayer

Hydrogenated graphene (HG)/hexagonal boron nitride (h-BN) heterobilayer is an ideal structure for the high-performance field effect transistor. In this paper, the carrier mobilities of HG/h-BN heterobilayer are investigated based on the first-principles calculations by considering the influence of stacking pattern between HG and h-BN, hydrogen coverage and hydrogenation pattern. With the same hydrogenation pattern, the electron mobility monotonously decreases when the hydrogen coverage increases. With the same hydrogen coverage, different hydrogenation patterns lead to significant changes of mobility. For 25% and 6.25% HGs, the μ_e (ΓK) of 25% pattern I is 8985.85 cm²/(V s) and of 6.25% pattern I is 23,470.98 cm²/(V s), which are much higher than other patterns. Meanwhile, the h-BN substrate affects the hole mobilities significantly, but it has limit influences on the electron mobilities. The hole mobilities of stacking patterns I and II are close to that of HG monolayer, but much lower than that of stacking patterns III and IV.