BoltzTraP2 is a software package for calculating a smoothed Fourier expression of periodic
functions and the Onsager transport coefficients for extended systems using the linearized …

Improvements in thermoelectric material performance over the past two decades have
largely been based on decreasing the phonon thermal conductivity. Enhancing the power …

In line for semiconducting electronic properties, we systematically scrutinize the likely to be
grown half-Heusler compounds XTaZ (X= Pd, Pt and Z= Al, Ga, In) for their stability and …

Half-Heusler (HH) compounds, with a valence electron count of 8 or 18, have gained
popularity as promising high-temperature thermoelectric (TE) materials due to their excellent …

Thermoelectric materials have potential applications in waste heat recovery and solid-state
cooling due to the direct energy conversion between heat and electricity. Among the …

We present thermoelectric properties such as the Seebeck coefficient, thermal conductivity,
electrical conductivity, figure of merit, and power factor of Tl 2 (Se, Te) Cl 6 vacancy-ordered …

Herein, we have first reported the intrinsic properties, including structural, mechanical,
electronic, magnetic, thermal, and transport properties of XTiBr3 (X= Rb, Cs) halide …

The bipolar effect in relatively narrow band-gap thermoelectric (TE) compounds is a
negative process deteriorating the TE properties particularly at higher temperatures. In this …

Recent discoveries of new materials for thermoelectric energy conversion are enabled by
efficient prediction of the materials' performance from first‐principles, without empirically …

SnS2, an earth-abundant and ecofriendly material, is limited as a thermoelectric material
because of the high lattice thermal conductivity κL and low carrier mobility μ. By introducing …