Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds
Citations Over TimeTop 10% of 2016 papers
Abstract
The thermoelectric performance of materials relies substantially on the band structures that determine the electronic and phononic transports, while the transport behaviors compete and counter-act for the power factor PF and figure-of-merit ZT. These issues make a full-scale computation of the whole set of thermoelectric parameters particularly attractive, while a calculation scheme of the electronic and phononic contributions to thermal conductivity remains yet challenging. In this work, we present a full-scale computation scheme based on the first-principles calculations by choosing a set of doped half-Heusler compounds as examples for illustration. The electronic structure is computed using the WIEN2k code and the carrier relaxation times for electrons and holes are calculated using the Bardeen and Shockley's deformation potential (DP) theory. The finite-temperature electronic transport is evaluated within the framework of Boltzmann transport theory. In sequence, the density functional perturbation combined with the quasi-harmonic approximation and the Klemens' equation is implemented for calculating the lattice thermal conductivity of carrier-doped thermoelectric materials such as Ti-doped NbFeSb compounds without losing a generality. The calculated results show good agreement with experimental data. The present methodology represents an effective and powerful approach to calculate the whole set of thermoelectric properties for thermoelectric materials.
Related Papers
- → Strongly Correlated Properties and Enhanced Thermoelectric Response in Ca3Co4−xMxO9 (M = Fe, Mn, and Cu)(2009)145 cited
- → Improvement of the thermoelectric characteristics of Fe-doped misfit-layered Ca3Co4−xFexO9+δ (x=, 0.05, 0.1, and 0.2)(2006)101 cited
- → Effect of Manganese Dioxide Nanorods on the Thermoelectric Properties of Cement Composites(2018)73 cited
- → Strain-induced bi-thermoelectricity in tapered carbon nanotubes(2018)13 cited
- → Influence of the sheet metal Seebeck coefficient on wear detection based on thermoelectric measurement(2021)1 cited