Small compressive strain induced semiconductor-metal transition and tensile strain enhanced thermoelectric properties in monolayer $\mathrm{PtTe_2}$ (1611.04119v1)

Abstract: Biaxial strain effects on electronic structures and thermoelectric properties of monolayer $\mathrm{PtTe_2}$ are investigated by using generalized gradient approximation (GGA) plus spin-orbit coupling (SOC) for the electron part and GGA for the phonon part. Calculated results show that small compressive strain (about -3\%) can induce semiconductor-to-metal transition, which can easily be achieved in experiment. The conduction bands convergence is observed for unstrained $\mathrm{PtTe_2}$, which can be removed by both compressive and tensile strains. Tensile strain can give rise to valence bands convergence by changing the position of valence band maximum (VBM), which can induce enhanced Seebeck coefficient, being favorable for high power factor. It is found that tensile strain can also reduce lattice thermal conductivity, which at the strain of 4\% can decrease by about 19\% compared to unstrained one at room temperature. By considering tensile strain effects on $ZT_e$ and lattice thermal conductivity, tensile strain indeed can improve p-type efficiency of thermoelectric conversion. Our results demonstrate the potential of strain engineering in $\mathrm{PtTe_2}$ for applications in electronics and thermoelectricity.