Abstract
For semiconducting two-dimensional transition metal dichalcogenides (TMDs), the carrier transport properties of the material are affected by strain engineering. In this study, we investigate the carrier mobility of monolayer hafnium disulphide (HfS(2)) under different biaxial strains by first-principles calculations combined with the Kubo-Greenwood mobility approach and the compact band model. The decrease/increase in the effective mass of the conduction band (CB) of monolayer HfS(2) caused by biaxial tensile/compressive strain is the major reason for the enhancement/degradation of its electron mobility. The lower hole effective mass of the valence bands (VB) in monolayer HfS(2) under biaxial compressive strain improves its hole transport performance compared to that under biaxial tensile strain. In summary, biaxial compressive strain causes a decrease in both the effective mass and phonon scattering rate of monolayer HfS(2), resulting in an increase in its carrier mobility. Under the biaxial compressive strain reaches 4%, the electron mobility enhancement ratio of the CB of monolayer HfS(2) is ~90%. For the VB of monolayer HfS(2), the maximum hole mobility enhancement ratio appears to be ~13% at a biaxial compressive strain of 4%. Our results indicate that the carrier transport performance of monolayer HfS(2) can be greatly improved by strain engineering.