Ultralow lattice thermal conductivity and high thermoelectric performance near room temperature of Janus monolayer HfSSe

Abstract

Two-dimensional transition metal di-chalcogenides (TMDCs) have shown great potential as good quality thermoelectric materials at high temperature since past few years due to their suitable band gap tunabilty, low dimensionality and fantastic combination of electrical conductivity and lattice thermal conductivity. Here, a first principles calculations of electronic and thermoelectric performance of two dimensional monolayer HfS 2 , HfSe 2 and their Janus monolayer HfSSe has been performed with the help of density functional theory and Boltzmann transport equation. Thermodynamical stability of all three structures has been confirmed from phonon dispersion curves. The thermoelectric parameters such as Seebeck coefficient, power factor and electrical conductivity have been calculated at 300K, 400K and 500K. The lattice thermal conductivity at room temperature has been found very low in monolayer HfS 2 , HfSe 2 and HfSSe Janus monolayer as compared to very popular TMDCs such as MoS 2 and WS 2 . An ultralow value of lattice thermal conductivity of the value of 0.36 W/mK at room temperature in Janus monolayer HfSSe has been found which is lower than that of monolayer HfS 2 and HfSe 2 because of the very low group velocity and short phonon lifetime in HfSSe. This ultralow lattice thermal conductivity in Janus monolayer HfSSe results a very high thermoelectric figure of merit close to the value of 1 at room temperature. By constructing the Janus monolayer of HfS 2 and HfSe 2 the thermoelectric performances significantly enhanced. Our theoretical investigation predicts that Janus monolayer HfSSe can be a revolutionary candidate for the fabrication of next generation wearable thermoelectric power generator to convert human body heat into electricity.