Among these compounds, RuVSb emerged out as a most suitable candidate for thermoelectric power generation device. High value of ZT is obtained for RuVSb alloy due to low lattice thermal conductivity. The corresponding carrier concentrations are also predicted. Phonon engineering must be implemented with. Mass and lattice constant fluctuations are the most effective means for engineering of good Heusler TE alloys. Phonon engineering must be implemented according to the working temperature to be effective in practice. In this work, we have studied the electronic structure of a promising thermoelectric half-Heusler FeVSb using FP-LAPW method and SCAN meta-GGA including spin-orbit coupling. The obtained ZT for RuVAs, RuVP and RuVSb is 0.41(0.32), 0.21(0.16) and 0.70(0.61) for p(n)-type behavior at 900 K. The key phonon engineering strategies applicable to Heusler compounds were discussed. The Seebeck coefficient, electrical conductivity, electronic thermal. We have calculated the more reliable value of the thermoelectric figure of merit, ZT (related to the conversion efficiency) for all the compounds. The phonon dispersion curves indicate that these compounds are thermodynamically stable.
HALF HEUSLER PHONO DISPERSIO CODE
The lattice thermal conductivity due to phonons is calculated using more reliable shengBTE code based upon the Boltzmann transport equation for phonons.
HALF HEUSLER PHONO DISPERSIO SOFTWARE
Seebeck, electrical conductivity, thermal conductivity due to electrons) are calculated by solving the Boltzmann transport equation for charge carriers as implemented in BoltzTraP software under constant relaxation time approximation. Due to strong dependence on the electronic bandgap in thermoelectric materials, we have estimated bandgap using more accurate hybrid functional i.e. Additionally, the phonon dispersion and elastic constants (along with the related elastic moduli) also verify mechanical stability of the alloys. Our preliminary electronic structure simulations reveal that all the alloys are non-magnetic semiconductors. All the compounds are crystallized in face centered cubic phase with space group #216. The electronic structures are obtained using generalized gradient approximation with Perdew-Burke-Ernzerhof functional. Our study is expected to help in further exploring the thermoelectric material FeVSb.A systematic study of electronic structure, mechanical and transport properties of RuV-based half-Heusler alloys (RuVZ, Z = As, P, Sb) have been presented using ab initio density functional and Boltzmann transport theory. A possibility of achieving n-type and p-type FeVSb by elemental doping/vacancy is also discussed. For p-type and n-type materials, maximum efficiency of ∼12.2% and ∼6.0% are estimated for hot and cold temperature of 1200 K and 300 K, respectively. At 1200 K, a maximum ZT of ∼0.66 and ∼0.44 is expected for p-type and n-type FeVSb, respectively. A prediction of figure of merit ZT and efficiency for p-type and n-type FeVSb is made by finding out optimal carrier concentration. To obtain the phonon dispersion relations of NaScGe, we perform 2 × 2 × 2. But, above 500 K the calculated κ ph is in good agreement with experiment. Phonograph Me shared a post on Instagram: Half the week is gone, and, as usual, we’ve got two new songs for you to listen to today we Follow their account to see 1,055 posts. Keywords: ab initio Half Heusler Phonon Frequencies Thermoelectric. At 300 K, the calculated κ ph is ∼18.6 W m -1 K -1 which is higher compared to experimental value. Using the first-principles anharmonic phonon calculations, the lattice thermal conductivity κ ph of FeVSb is obtained under single-mode relaxation time approximation considering the phonon-phonon interaction. Under quasi-harmonic approximation, the thermal expansion behaviour up to 1200 K is calculated. However, the formation mechanism of the FHnanostructures in the HH matrix and their vibrational properties are. The effect of long range Coulomb interactions on phonon frequencies are also included by nonanalytical term correction. Previous studies have indicated that the figure of merit (ZT) of half-Heusler (HH) alloys with composition M NiSn (M Ti, Zr, or Hf) is greatly enhanced when the alloys contain a nano-scale full-Heusler (FH) MN i 2 Sn second phase. and thermoelectric properties of half Heusler chalcogenides: A DFT study. Further, we study and report the phonon dispersion, density of states and thermodynamic properties. Phonon dispersion of the A(Sc,Y,La)CoC(S,Se,Te) half Heusler alloys. This is supported by the obtained mBJ band gap of ∼0.7 eV. The good agreement between the experimental and calculated S suggests the band gap could be ∼0.7 eV. Using the obtained electronic structure and transport calculations we try to address the experimental Seebeck coefficient S of FeVSb samples. In this work, we have studied the electronic structure of a promising thermoelectric half-Heusler FeVSb using FP-LAPW method and SCAN meta-GGA including spin-orbit coupling.
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