Electrical and Optical Properties of Intermetallic Compounds. IV. Magnesium Stannide

Blunt, R. F.; Frederikse, H. P. R.; Hosler, W. R.

doi:10.1103/physrev.100.663

Cited by 71 publications

(23 citation statements)

References 6 publications

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“…3,4 The band gap, electrical conductivity, and Hall resistivity of non-intentionally doped Mg 2 Sn were reported in 1948 by Robertson 5 and in 1955 by Blunt. 6 The band gap of Mg 2 Sn is about 0.33 eV at 0 K, 6 though values between 0.16 eV and 0.33 eV are given in the literature, 7,8 and depend on the measurement techniques used. The thermal conductivity of pure Mg 2 Sn was also reported in 1968 by Martin and Danielson.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure and thermoelectric properties of p-type Ag-doped Mg2Sn and Mg2Sn1-xSix (x = 0.05, 0.1)

Kim

Wiendlocha

Jin

et al. 2014

Journal of Applied Physics

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An experimental and theoretical study of p-type Ag-doped Mg2Sn and Mg2Sn1-xSix (x = 0.05, 0.1) is presented. Band structure calculations show that behavior of Ag in Mg2Sn depends on the site it occupies. Based on Bloch spectral functions and density of states calculations, we show that if Ag substitutes for Sn, it is likely to form a resonant level; if it substitutes for Mg, a rigid-band-like behavior is observed. In both cases, the doped system should exhibit p-type conductivity. Experimentally, thermoelectric, thermomagnetic, and galvanomagnetic properties are investigated of p-type Mg2Sn1−xSix (x = 0, 0.05, 0.1) samples synthesized by a co-melting method in sealed crucibles. Ag effectively dopes the samples p-type, and thermoelectric power factors in excess of 20 μW cm−1K−2 are observed in optimally doped samples. From the measured Seebeck coefficient, Nernst coefficient, and mobility, we find that the combination of acoustic phonon scattering, optical phonon scattering and defect scattering results in an energy-independent scattering rate. No resonant-like increase in thermopower is observed, which correlates well with electronic structure calculations assuming the location of Ag on Mg site.

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Section: Introductionmentioning

confidence: 99%

Electronic structure and thermoelectric properties of p-type Ag-doped Mg2Sn and Mg2Sn1-xSix (x = 0.05, 0.1)

Kim

Wiendlocha

Jin

et al. 2014

Journal of Applied Physics

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“…If one has, a t one temperature, an intrinsic sample, a p-type extrinsic samrle, and an n-type extrinsic sample, and if the mobilities in the doped samples are the same as those in the intrinsic sample, i.e. determined by lattice scattering, not impurity scattering, then by taking the pressure derivatives of (l), (2) Table 1 shows the values of X obtained for several doped crystals, as well as literature values for extrinsic Ge. If (3) is valid, X , is a ( l n p f ) / a P and the temperature dependence of 0 is that of p [1 to 51, i.e.…”

Section: Electrical Measurementsmentioning

confidence: 99%

Pressure Coefficient of the Band Gap in Mg₂Si, Mg₂Ge, and Mg₂Sn

Stella

Hopkins

Lynch

1967

Physica Status Solidi (b)

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The pressure derivative of the band gap, (aE/aP)T, has been determined to be + 3 x x evbar-l forMg,Sn by measurements of the pressure derivative of the electrical conductivity. Similar measurements on Mg,Si and Mg,Ge were inconclusive, but estimates of this parameter were made from the shift of the optical obsorption edge with pressure.(aE/aP), = (0 0.5) x evbar-l for both compounds. The similarity of the coefficients for Mg,Si and Mg,Ge suggests that the symmetries of the band edges of both compounds are similar, while either the conduction band edge, the valence band edge, or both edges in Mg,Sn may have a different symmetry.Le coefficient de pression de la bande interdite (aE/aP),, determink d'aprhs des mesures du coefficient de pression de la conductivite Blectrique, a la valeur +3 x evbar-l pour le Mg,Sn. Des mesures semblables dans Mg,Si et Mg,Ge n'ont pas BtB concluantes, mais & partir du glissement du seuil d'absorption optique avec la pression, on estime que le m6me parametre a la valeur (aE/aP)T = (0 & 0.5) x €0-6 evbar-l pour les deux composks. Le fait que Mg,Si e t Mg,Ge ont des coefficients voisins sugghre que les bandes ont des extrema de m h e symktrie dans les deux composks, tandis que les e x t r h a de la bande de conduction ou de la bande de valence, ou encore des deux bandes, peuvent avoir des symktries diffkrentes dans Mg,Sn., ) Present address:

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“…We note that Mg 2 Sn (mp-2343) exhibits a higher calculated Seebeck coefficient (À213 mV K À1 ) than the experimental value (À71.5 mV K À1 ) after the 'scissor' operation. 53 It is possible that this stems from the difficulty in determining an accurate band gap energy (the range of reported experimental band gap energies is E g = 0.16-0.33 eV 54,55 ). An additional source of error in this analysis is that carrier concentrations are taken from experimental Hall measurements, which tend to underestimate the carrier concentration.…”

Section: View Article Onlinementioning

confidence: 99%

Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment

et al. 2016

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We present an overview and preliminary analysis of computed thermoelectric properties for more than 48 000 inorganic compounds from the Materials Project (MP). We compare our calculations with available experimental data to evaluate the accuracy of different approximations in predicting thermoelectric properties. We observe fair agreement between experiment and computation for the maximum Seebeck coefficient determined with MP band structures and the BoltzTraP code under a constant relaxation time approximation (R 2 = 0.79). We additionally find that scissoring the band gap to the experimental value improves the agreement. We find that power factors calculated with a constant and universal relaxation time approximation show much poorer agreement with experiment (R 2 = 0.33). We test two minimum thermal conductivity models (Clarke and Cahill-Pohl), finding that both these models reproduce measured values fairly accurately (R 2 = 0.82) using parameters obtained from computation. Additionally, we analyze this data set to gain broad insights into the effects of chemistry, crystal structure, and electronic structure on thermoelectric properties. For example, our computations indicate that oxide band structures tend to produce lower power factors than those of sulfides, selenides, and tellurides, even under the same doping and relaxation time constraints. We also list families of compounds identified to possess high valley degeneracies.Finally, we present a clustering analysis of our results. We expect that these studies should help guide and assess future high-throughput computational screening studies of thermoelectric materials.

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Electrical and Optical Properties of Intermetallic Compounds. IV. Magnesium Stannide

Cited by 71 publications

References 6 publications

Electronic structure and thermoelectric properties of p-type Ag-doped Mg2Sn and Mg2Sn1-xSix (x = 0.05, 0.1)

Electronic structure and thermoelectric properties of p-type Ag-doped Mg2Sn and Mg2Sn1-xSix (x = 0.05, 0.1)

Pressure Coefficient of the Band Gap in Mg₂Si, Mg₂Ge, and Mg₂Sn

Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment

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Electrical and Optical Properties of Intermetallic Compounds. IV. Magnesium Stannide

Cited by 71 publications

References 6 publications

Electronic structure and thermoelectric properties of p-type Ag-doped Mg2Sn and Mg2Sn1-xSix (x = 0.05, 0.1)

Electronic structure and thermoelectric properties of p-type Ag-doped Mg2Sn and Mg2Sn1-xSix (x = 0.05, 0.1)

Pressure Coefficient of the Band Gap in Mg2Si, Mg2Ge, and Mg2Sn

Understanding thermoelectric properties from high-throughput calculations: trends, insights, and comparisons with experiment

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Product

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Pressure Coefficient of the Band Gap in Mg₂Si, Mg₂Ge, and Mg₂Sn