Pressure Induced Enhancement in the Power Factor of p-type LiScSi half-Heusler Alloy

We investigated the effect of pressure on the electronic structure and electronic transport properties of half-Heusler alloy LiScSi using the density functional theory (DFT) and the Boltzmann transport theory. We perform calculations upto 40 GPa pressure. The energy band gap decreases with increase in pressure and at 30 GPa, LiScSi indirect to direct band gap transition takes place. The transport coefficients electrical conductivity (sigma), electronic thermal conductivity (kappa) and power factor (S-2 sigma) increase with increase in pressure for p-type LiScSi.