Erratum: “Band structures and thermoelectric properties of the clathrates Ba8Ga16Ge30, Sr8Ga16Ge30, Ba8Ga16Si30, and Ba8In16Sn30” [J. Chem. Phys. <b>115</b>, 8060 (2001)]

Blake, Nick P.; Latturner, Susan E.; Bryan, J. Dan; Stucky, Galen D.; Metiu, Horia

doi:10.1063/1.1473816

Cited by 36 publications

(75 citation statements)

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“…Our results also show that the band gap is smaller in the compounds with Sr guests than it is in the comparable materials with Ba guests. This is consistent with experiments by Blake et al 26 24 found that the local density approximation fundamental band gap of the pristine clathrate Si 46 is 1.11 eV and that for Ge 46 is 1.31 eV. For the Ba guest-containing materials, we note that, in addition to the results shown for x =0, 5, and 15 in Figs.…”

Section: B Electronic Propertiessupporting

confidence: 81%

First principles calculations of the structural and electronic properties of the type-I semiconductor clathrate alloysBa8Ga16SixG

Nenghabi

Myles

2008

Phys. Rev. B

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Section: B Electronic Propertiessupporting

confidence: 81%

First principles calculations of the structural and electronic properties of the type-I semiconductor clathrate alloysBa8Ga16SixG

Nenghabi

Myles

2008

Phys. Rev. B

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“…Note that the experimental condition was not necessarily optimized for carrier density. The Seebeck coefficient was ¹42 µV, and the electrical conductivity was 3500 S/cm according to the estimation of Blake et al 43) When the carrier density was properly selected in our calculation, the above quantities could be reproduced, and the resulting ZT value was 0.174, where the thermal conductivity was assumed to be 1 W/mK. This ZT value is close to the above estimated value of 0.185.…”

Section: Estimation Of Zt Valuessupporting

confidence: 60%

“…12(a) and 12(b Energetic Stability and Thermoelectric Property of Alkali-Metal-Encapsulated Type-I Silicon-Clathrate from First-Principles Calculationfrom experimental transport properties. They obtained a ZT value 0.185 for the single crystal, 43) which is not consistent with our prediction. However, the experimental lattice thermal conductivity of Ba 8 Ga 16 Si 30 was about 1 W/mK at room temperature, 44) while that of Ba 8 Si 46 we used was 9.5 W/mK.…”

Section: Estimation Of Zt Valuescontrasting

confidence: 49%

“…The carrier relaxation time, 2.0 © 10 ¹14 s, was assumed to be constant for all compositions, according to the estimation of Blake et al for Ba 8 Ga 16 Si 30 single crystal. 43) Because of the balance between the Seebeck coefficient and the electrical conductivity, the optimized carrier density required for maximizing the power factor was ³5 © 10 20 cm…”

Section: Power Factor and Band Structurementioning

confidence: 99%

“…This ZT value is close to the above estimated value of 0.185. 43) Now, we will assume that the lattice thermal conductivity of all compositions was 1 W/mK by the phonon scattering of the Ga substitution, independent of temperature. This assumption can be justified because of weak temperature dependence of lattice thermal conductivity of clathrate material.…”

Section: Estimation Of Zt Valuesmentioning

confidence: 99%

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Energetic Stability and Thermoelectric Property of Alkali-Metal-Encapsulated Type-I Silicon-Clathrate from First-Principles Calculation

2013

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Possible combinations of alkali metal guest atoms and substitutional group-13 atoms in type-I Si clathrate and their thermoelectric properties were investigated using first-principles calculations. All alkali metals could be encapsulated as the guest element into a Si 46 cage, and either Al or Ga was suitable for a substitutional atom. From the formation energy, possible clathrate compositions were selected as K 8 38 . The thermoelectric properties of these compositions were calculated as functions of temperature and carrier density, using the Boltzmann transport equation and the calculated band energy. The obtained dependences of the Seebeck coefficient and electrical conductivity on the carrier density were discussed from the viewpoint of band structure. The thermoelectric properties were optimized to maximize ZT for each composition by controlling the carrier density. ZT µ 0.75 was predicted as the highest ZT value for hole-doped Cs 8 Ga 8 Si 38 .

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On the Design of High‐Efficiency Thermoelectric Clathrates through a Systematic Cross‐Substitution of Framework Elements

Shi

Yang

Bai

et al. 2010

Adv Funct Materials

200

151

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Type I clathrates have recently been identified as prospective thermoelectric materials for power generation purposes due to their very low lattice thermal conductivity values. The maximum thermoelectric figure of merit of almost all type I clathrates is, however, less than 1 and occurs at, or above, 1000 K, making them unfavorable especially for intermediate temperature applications. In this report, the Zintl–Klemm rule is demonstrated to be valid for Ni, Cu, and Zn transition metal substitution in the framework of type I clathrates and offers many degrees of freedom for material modification, design, and optimization. The cross‐substitution of framework elements introduces ionized impurities and lattice defects into these materials, which optimize the scattering of charge carriers by the substitution‐induced ionized impurities and the scattering of heat‐carrying lattice phonons by point defects, respectively, leading to an enhanced power factor, reduced lattice thermal conductivity, and therefore improved thermoelectric figure of merit. Most importantly, the bandgap of these materials can be tuned between 0.1 and 0.5 eV by adjusting the cross‐substitution ratio of framework elements, making it possible to design clathrates with excellent thermoelectric properties between 500 and 1000 K.

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Erratum: “Band structures and thermoelectric properties of the clathrates Ba8Ga16Ge30, Sr8Ga16Ge30, Ba8Ga16Si30, and Ba8In16Sn30” [J. Chem. Phys. 115, 8060 (2001)]

Cited by 36 publications

References 0 publications

First principles calculations of the structural and electronic properties of the type-I semiconductor clathrate alloysBa8Ga16SixG

First principles calculations of the structural and electronic properties of the type-I semiconductor clathrate alloysBa8Ga16SixG

Energetic Stability and Thermoelectric Property of Alkali-Metal-Encapsulated Type-I Silicon-Clathrate from First-Principles Calculation

On the Design of High‐Efficiency Thermoelectric Clathrates through a Systematic Cross‐Substitution of Framework Elements

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