首页|Narrow gap electronic structure and thermoelectric performance of p-type ErMSb (M = Ni, Pd) half Heusler compounds
Narrow gap electronic structure and thermoelectric performance of p-type ErMSb (M = Ni, Pd) half Heusler compounds
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NSTL
Elsevier
The structural, electronic and thermoelectric properties of narrow gap ErMSb (M = Ni, Pd) half Heusler (HH) compounds are determined using first-principle calculations, based on density functional theory combined with Boltzmann transport theory. We employed Coulomb corrected generalized gradient approximation (GGA + U) which is the most competent method to treat rare earth compounds. We found spin up/down Ni/Pd-d and spin down Er-f states are mainly contributing to the total density of states (DOS) near Fermi energy (E-F). Both the investigated compounds exhibit the indirect narrow energy gaps similar to 0.25 eV that are in agreement with the corresponding experimental values. We obtained fairly high values of the Seebeck coefficient (S) in agreement with available experimental data. The calculated value of total S, using two current model, is 141 mu V/K and 159 mu V/K at 300 K in ErNiSb and ErPdSb HH compounds, respectively. We also find the monotonically increasing value of ZT and reaches 0.76 at 800 K in ErNiSb compounds, whereas 0.51 is the maximum ZT for the ErPdSb compound at 300 K. We obtained favorable and stable ZT values (ZT > 0.7) for a wide temperature range in ErNiSb compound in agreement with the experiment. It suggests ErNiSb as a promising candidate for thermoelectric applications.
Electronic and thermoelectric propertiesErMSb (M = NiPd) half Heusler (HH) compoundsGGA plus U approximationSeebeck coefficientFigure of meritMAGNETIC-PROPERTIESPHASEBULKTM
NSTL
Elsevier
