HfSe2: Unraveling the microscopic reason for experimental low mobility.

Monolayer HfSe2, in the family of transition metal dichalcogenides (TMDCs), is a potential thermoelectric candidate due to its low thermal conductivity. While its mobility remains low as in other 2D TMDCs is inconceivable for electronic and thermoelectric applications. Earlier theoretical attempts have failed to give justification for the orders of low experimental mobility obtained for monolayer HfSe2.

Enhanced thermoelectric efficiency of monolayer InPunder strain: a first-principles study.

We study the thermoelectric properties of monolayer indium triphosphide (InP) under uniaxial compressive and tensile strains using density functional theory in conjunction with Boltzmann transport formalism. InPis a recently predicted two-dimensional (2D) material with a host of interesting multi-functional properties. Though InPis a low lattice thermal conductivity material, its thermoelectric figure of merit,is found to be low.

Role of anharmonic strength and number of allowed three-phonon processes in lattice thermal conductivity of SnTe based compounds.

The lattice heat transport properties of the thermoelectric (TE) material SnTe and the doped SnSbTe and SnBiTe are examined using Boltzmann transport theory supplemented with first-principle calculations. We illustrate the microscopic origin of the lattice thermal conductivity, κ of the materials by calculating the mode Grüneisen parameters, phase space volume for three-phonon processes, the anharmonic scattering rates (SR), and the phonon group velocities. SnTe is found to be a low κ material with a value of ∼3 W mK at room temperature in agreement with experiments.

Intrinsically high thermoelectric figure of merit of half-Heusler ZrRuTe.

The electronic structure and thermoelectric properties of ZrRuTe-based half-Heusler compounds are studied using density functional theory and Boltzmann transport formalism. Based on rigorous computations of electron relaxation timeconsidering electron-phonon interactions and lattice thermal conductivityconsidering phonon-phonon interactions, we find ZrRuTe to be an intrinsically good thermoelectric material. It has a high power factor of ∼2 × 10W mKand low∼ 10 W mKat 800 K.