2016
DOI: 10.1038/srep22778
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Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds

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-sca… Show more

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Cited by 90 publications
(62 citation statements)
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“…Also, the lattice thermal conductivity κ L is calculated using the famous Slack's equation as given below and it describes the presence of anharmonic effects in a material. Since, this method is feasible at higher temperatures where phonon contributions are maximum, so to fit this criterion here at low temperatures, we assume that the onset of phonon vibrations is negligible below the much larger Debye temperature (382 K).…”
Section: Resultsmentioning
confidence: 99%
“…Also, the lattice thermal conductivity κ L is calculated using the famous Slack's equation as given below and it describes the presence of anharmonic effects in a material. Since, this method is feasible at higher temperatures where phonon contributions are maximum, so to fit this criterion here at low temperatures, we assume that the onset of phonon vibrations is negligible below the much larger Debye temperature (382 K).…”
Section: Resultsmentioning
confidence: 99%
“…The details of this computational framework were reported earlier 30 and only a brief description is presented here for illustrating how the bipolar effect if remarkable is considered or improperly neglected. The trigonal structure of CaMg 2 Bi 2 is shown in Fig.…”
Section: Computational Methods and Detailsmentioning
confidence: 99%
“…Given the details of the calculation procedure and discussion reported earlier, 30 the calculated TE properties of CaMg 2 Bi 2 as a function of carrier (hole) concentration n are obtained, and as a summary the data at three different T (300 K, 600 K, and 900 K) are plotted in Fig. 4.…”
Section: Calculated Te Propertiesmentioning
confidence: 99%
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“…Assuming relaxation time, τ = 10 −15 s, a maximum power factor (PF) was calculated of 21, 23, 22, 11, and 15 µW/K 2 cm for CoVSn (at 0.26 p-type doping), CoNbSn (at 0.21 p-type doping), CoTaSn (at 0.23 p-type doping), CoMoIn (at 0.03 p-type doping), and CoWIn (at 0.03 p-type doping), respectively 14 . To establish the thermoelectric potential of any material, it is of key importance to evaluate the efficiency of a TE material given by the dimensionless figure of merit ZT = S 2 σT/κ (κ = κ e + κ l ), where S is Seebeck coefficient, σ is electrical conductivity, and κ is thermal conductivity comprising of electronic and lattice contributions [15][16][17][18] . Here we calculate the thermal conductivity, and thereby determine ZT, of p-type doped CoVSn, CoNbSn, CoTaSn, CoMoIn, and CoWIn combining a firstprinciples approach with semi-classical Boltzmann transport theory.…”
mentioning
confidence: 99%