preprints.org > engineering > electrical and electronic engineering > doi: 10.20944/preprints202408.0714.v1 (registering DOI)

Preprint Article Version 1 This version is not peer-reviewed

Version 1 : Received: 9 August 2024 / Approved: 9 August 2024 / Online: 10 August 2024 (17:11:18 CEST)

For semiconducting two-dimensional transition metal dichalcogenides, carrier transport proper-ties of the material are affected by strain engineering. In this work, we investigate the carrier mo-bility of monolayer hafnium disulphide (HfS2) under different biaxial strains by first-principles calculations combined with Kubo-Greenwood mobility approach and compact band model. The decrease/increase in effective mass of conduction band of monolayer HfS2 caused by biaxial ten-sile/compressive strain is the major reason for the enhancement/degradation of its electron mobil-ity. Lower hole effective mass of valence bands in the monolayer HfS2 under biaxial compressive strain results in the better hole transport performance of monolayer HfS2 than the one with biaxial tensile strain. In summary, biaxial compressive strain decreases both effective mass and phonon scattering rate of monolayer HfS2, resulting in an increase in carrier mobility. When the biaxial compressive strain reaches 4%, for the conduction band of monolayer HfS2, electron mobility en-hancement ratio is ~90%. For the valence band of monolayer HfS2, the maximum hole mobility enhancement ratio appears ~13% at biaxial compressive strain of 4%. Our results indicate that the carrier transport performance of monolayer HfS2 can be greatly improved by the strain engineer-ing.

mobility; strain; Kubo-Greenwood mobility approach; hafnium disulphide (HfS2)

Engineering, Electrical and Electronic Engineering

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