First-Principles Study of the Electronic Structure and Thermoelectric Properties of Al-Doped ZnO

Jantrasee, Sakwiboon; Pinitsoontorn, Supree; Moontragoon, Pairot

doi:10.1007/s11664-013-2834-2

Cited by 32 publications

(23 citation statements)

References 20 publications

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“…More accurate analysis should further consider the dopant activation at varied temperatures, in which the impurity energy level of the selected dopant and its possible impact on the electronic band structure can also be predicted by first principles. 86,87 Although high ZT s are anticipated for p-type ZnO and SnO 2 , only their n-type ZT s are considered here due to the long-term challenge in their p-type doping. 88,89 Under the SNS limit, analysis based on a single parabolic band suggests that a large effective mass will always benefit S 2 σ so that heavy holes are thus better than light electrons.…”

Section: Resultsmentioning

confidence: 99%

High-throughputZTpredictions of nanoporous bulk materials as next-generation thermoelectric materials: A material genome approach

Hao

Lü

et al. 2016

Phys. Rev. B

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Section: Resultsmentioning

confidence: 99%

High-throughputZTpredictions of nanoporous bulk materials as next-generation thermoelectric materials: A material genome approach

Hao

Lü

et al. 2016

Phys. Rev. B

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“…In this case, it can be said that the lattice scattering mechanism of oxide materials dominates the thermoelectric properties instead of the influence of the electronic structure as shown in some previous reports for other oxide compounds. 23,24) One can also see that the Seebeck coefficient seemed not to change when Dy content in STO varied. The reason comes from the limitation of Dy concentration when the Dy atoms penetrate into a host lattice as discussed at the beginning of this section.…”

Section: )mentioning

confidence: 91%

Investigation of the Influence of Singly and Dually Doping Effect on Scattering Mechanisms and Thermoelectric Properties of Perovskite-Type STO

2015

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This paper presents a systematic investigation of typical characterizations of Sr( 1-1.5x-0.5y )Dy x Ti 1-y Nb y O 3 composition based on single Nband Dy-doped as well as Nb/Dy co-doped SrTiO3. Nb concentration of 10, 13, 17, 20 and 24 at% and Dy concentration of 4, 8, 10, and 13 at% were used for different doping compounds. XRD data was used to calculate the lattice constants. The limit of solubility of doped element in host lattice was determined based on the graph showing the dependence of lattice parameters on doping concentration. The thermoelectric properties were investigated from 20 to 1000°C or 293 to 1273 K. The electrical conductivity increases below 600 K but decreases above 600 K with increasing doping content for all cases. This characterization reached about 900 S/cm at 570 K with 4% dysprosium and 20% niobium doped in STO. Both the electrical and thermal conductivity of single Nb-doped samples increase with increasing Nb content. In contrast, the thermal conductivity of single Dy doping decreases with increasing Dy content and consequently best absolute values of Seebeck coefficient. Generally, increasing doping concentration provides larger magnitude of Seebeck coefficient for all cases of doping. The best magnitude of the figure of merit reaches approximately 0.17 at 1273 K. The optimized composition should comprise quaternary compounds of which is Sr 0.84 Dy 0.04 -Ti 0.80 Nb 0.2 O 3 , especially for fast cooling regime.

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“…5) 53 which further benefits from the electronic band structure variation of doped ZnO (Ref. 47) and strong k L reduction due to the alloy scattering of phonons. In particular, the transport of optical phonons are anticipated to be largely suppressed by such point-defect scattering.…”

Section: Kmentioning

confidence: 99%

Computation-Driven Materials Search for Thermoelectric Applications

Hao

Zhao

2017

ECS J. Solid State Sci. Technol.

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The advancement of computational tools for material property predictions enables broad search of novel materials for various energy-related applications. However, challenges still exist in accurately predicting the mean free paths of electrons and phonons in a high throughput frame for thermoelectric property predictions, which largely hinders the computation-driven material search for novel materials. In this work, this need is eliminated under the small-grain-size limit, in which these mean free paths are restricted by the grain sizes within a bulk material. A new criterion for Z T evaluation is proposed for general nanograined bulk materials and is demonstrated with representative oxides. Solid-state thermoelectric (TE) devices have the ability to directly convert heat into electricity for power generation.1 Despite its many energy-harvesting applications, the potential impact of TE technology is largely hindered by the relatively low performance of commercial materials. In physics, the effectiveness of TE materials is evaluated by their TE figure of merit (Z T ), defined as Z T = S 2 σT /k, where S, σ, k, and T represent Seebeck coefficient, electrical conductivity, thermal conductivity, and absolute temperature, respectively. Here k can be split into lattice contribution k L and electronic contribution k E . Within the same material, challenge exists in obtaining a low k but a high power factor (PF) S 2 σ. As the result, Z T s of commercial materials are still around unity after decades of research though Z T > 2 is preferred for TE to compete with other technologies. Along this line, nanostructured bulk materials, which are synthesized by hot pressing nanopowder into a bulk material, have been widely studied as an effective approach to improve Z T s of existing or novel materials. 2-10By introducing nanostructured interfaces within a bulk material, the interdependent electron and phonon transport can be decoupled to dramatically reduce k L but still maintain S 2 σ, resulting in enhanced Z T . Unrestricted to conventional materials, this approach may also lead to high Z T s in unconventional TE materials with both a high S 2 σ and a high k L , such as bulk Si. 5,6 This will reach beyond conventional materials that heavily depend on toxic, rare, and expensive elements, e.g. Te used in Bi 2 Te 3 and PbTe. In addition, the state-of-the-art TE materials are mostly restricted to sub-1000 K due to their low melting points, poor thermal stability, and/or serious oxidation over 1000 K. This restricts high-temperature (>1000 K) TE power generation with much higher Carnot efficiency and thus more effective energy conversion though such heat sources are available in industrial applications. With particular attention to high-temperature applications, broad material search is in urgent need for novel TE materials using nontoxic, cheap, and abundant elements. Such material discovery can be largely accelerated by the Materials Genome approach that uses first-principles computation to predict the TE properties of a new ma...

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First-Principles Study of the Electronic Structure and Thermoelectric Properties of Al-Doped ZnO

Cited by 32 publications

References 20 publications

High-throughputZTpredictions of nanoporous bulk materials as next-generation thermoelectric materials: A material genome approach

High-throughputZTpredictions of nanoporous bulk materials as next-generation thermoelectric materials: A material genome approach

Investigation of the Influence of Singly and Dually Doping Effect on Scattering Mechanisms and Thermoelectric Properties of Perovskite-Type STO

Computation-Driven Materials Search for Thermoelectric Applications

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