Department of Physics, Panjab University, Chandigarh, India

Department seminar

Date and time: 11 January 2017 (Wednesday), 4:00 pm
Venue: Seminar Hall

Title: Quest for thermo electricity in new half Heusler compound: A first principles method

Speaker: Dr. D.P. Rai, Department of Physics, Pachhunga University College, Aizawl

Abstract: The materials with narrow band gaps are favorable for thermoelectric energy conversion. The selection of narrow band gaps materials are based on the Slater Pauling rule. A half-Heusler alloy with 18 valence electrons semiconductor. The electronic structure calculations are performed to estimate the electronic properties from density functional theory (DFT). An energy band obtained from first principles calculation is an input for the calculation of thermoelectricity. Thermoelectric parameters are calculated from BoltzTraP based on the semi-classical Boltzmann equation with constant time approximation. The presence of flat and sharp bands near Fermi energy (EF) gives significant Seebeck coefficient and electrical conductivity which is an evidence to become a promising thermoelectric material. The thermo dynamical stability is analyzed from the phonon dispersion. In relation to thermo dynamical parameters a thermal conductivity is calculated.