Tailoring the electronic, mechanical, and carrier transport properties of 1T‐SnS2 monolayer via strain engineering: A first-principles study

Abstract

Two-dimensional metal dichalcogenides have garnered significant interest in the realm of electronic applications on account of their tunable electronic structures and high carrier mobility. Utilizing first-principles calculations and deformation potential (DP) theory, a comprehensive investigation on the electronic, mechanical, and carrier transport properties of 1T-SnS2 monolayer under strain engineering is investigated in this work. The 1T-SnS2 monolayer emerges as energetically stable within an applied equal-biaxial strain interval of −8% to 8%, satisfying Born’s criterion for the elastic constants and thus manifesting remarkable mechanical stability. The lattice parameter, bond length, bond angle, and bandgap dynamically respond to the applied equal-biaxial strain. The band structure calculated using generalized gradient approximation (GGA) and spin-orbit coupling (SOC) of the 1 T-SnS2 monolayer demonstrates the characteristic of an indirect bandgap semiconductor, accompanied by tunable bandgap under strain engineering. Additionally, the carrier transport properties of 1T-SnS2 monolayer under strain engineering are also evaluated on the basis of DP theory, and a pronounced anisotropy is discovered in the effective mass, carrier relaxation time, and carrier mobility along the x- and y-direction. Notably, the application of a strain of −4% and 4% on the 1T-SnS2 monolayer has resulted in high electron mobility of 6233.21 cm2/V·s and hole mobility of 1195.62 cm2/V·s. Our present work not only underscores the substantial influence of strain engineering on the electronic, mechanical, and carrier transport properties of 1 T-SnS2 monolayer but also provides critical insights into the strain-based tuning of two-dimensional metal dichalcogenides for electronics and optoelectronics.