First-principles calculations and high thermoelectric performance of La–Nb doped SrTiO<sub>3</sub>ceramics

Li, Yan; Hou, Qingyu; Wang, Xiao Huan; Kang, Hang Won; Yaer, Xinba; Li, Jian Bo; Wang, Tong Min; Liu, Miao; Wang, Jun

doi:10.1039/c8ta10079a

Cited by 44 publications

(27 citation statements)

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“…The PF of sample Sto-C [270] is 2.3 mW m –1 K –2 at 323 K, close to that of sample Sto:La 2 mol %-C [160]. Sample Sto:La 2 mol %-C [270] has the highest PF value of 2.5 mW m –1 K –2 at 323 K. Its PF is higher than that of many SrTiO 3 ceramics. , The SrTiO 3 films are normally produced along the [100] or [110] direction. − Based on our experimental results of the single crystals, higher TE properties should be achieved along the [270] direction of the films. The optimization of the crystal orientation provides an efficient way to improve the TE properties.…”

Section: Results and Discussionmentioning

confidence: 85%

“…The band structures of SrTiO 3‑δ with different cleaving surfaces are shown in Figure and Table . The Fermi level of SrTiO 3‑δ all goes into the conduction band, indicating that the n-type degenerate semiconductor is formed. , SrTiO 3‑δ [160] and [270] still have narrower band gaps. Also, SrTiO 3‑δ [110] has the widest band gap.…”

Section: Results and Discussionmentioning

confidence: 99%

“…The electron effective mass m * can be calculated by the following equation where h is the Planck constant. For SrTiO 3 , k is the wave vector corresponding to the VBM and the energy E ( k ) is the curve where VBM located.…”

Section: Results and Discussionmentioning

confidence: 99%

“…Smaller effective mass and higher carrier concentration indicate higher electrical conductivity and lower Seebeck coefficient in the [160] and [270] directions. This can be explained by where μ is Hall mobility.…”

Section: Results and Discussionmentioning

confidence: 99%

“…This fact is the main reason for the bigger effective mass. For the La-doping samples, less part of O 2p contributions to the conduction band, and the inner electrons of the oxygen atom have less influence on CBM, resulting in a relatively smaller effective mass. This fact is why sample Sto-C [270] has a higher absolute value of the Seebeck coefficient than that of Sto:La 5 mol % [270].…”

Section: Results and Discussionmentioning

confidence: 99%

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Effect of Crystal Orientation on Seebeck Coefficient and Electrical Conductivity of SrTiO₃ Single Crystals

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Strontium titanate is a promising thermoelectric material used in harsh environment owing to its high thermoelectric performance and excellent stability at high temperatures. Hence, it has potential application in power generation and sensor through direct conversion between heat and electricity. However, due to its perovskite structure, the relationship between thermoelectric properties and crystal orientation has rarely been studied. In this paper, we prepared La (0−5 mol %)-doped SrTiO 3 single crystals with the introduction of oxygen vacancies. Electrical conductivity is improved by both La doping and the introduction of oxygen vacancy. More importantly, the thermoelectric properties of the samples show strong anisotropy. After annealing in carbon at 1773 K for 8 h, the power factor (PF) of the SrTiO 3 single crystal at 323 K in the [270] direction is 2.3 mW m −1 K −2 , much higher than that in the [160] direction (1.3 mW m −1 K −2 ). A similar phenomenon was also observed in the La-doped single crystals, but the difference becomes smaller. The PF of the 2 mol % La-doped single crystal after annealing in carbon powder is 2.5 mW m −1 K −2 in the [270] direction and 2.3 mW m −1 K −2 in the [160] direction. The two common directions, [110] and [100], are not suitable for the high TE properties of the SrTiO 3 single crystals. The results are valuable for the design of perovskite thermoelectric materials.

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Section: Results and Discussionmentioning

confidence: 85%

Section: Results and Discussionmentioning

confidence: 99%

Section: Results and Discussionmentioning

confidence: 99%

Section: Results and Discussionmentioning

confidence: 99%

Section: Results and Discussionmentioning

confidence: 99%

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Effect of Crystal Orientation on Seebeck Coefficient and Electrical Conductivity of SrTiO₃ Single Crystals

Wang

et al. 2021

Crystal Growth & Design

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Comparative investigations of structural, electronic, optical, and thermoelectric properties of pure and 2 at. % Al-doped ZnO

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Chettibi,

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J Mol Model

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Lanthanum-doped SrTiO3 theoretical thermoelectric properties

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Guo

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First-principles calculations and high thermoelectric performance of La–Nb doped SrTiO₃ceramics

Abstract: SrTiO3 is a promising thermoelectric material for high temperature application of waste heat electrical generation.

Cited by 44 publications

References 49 publications

Effect of Crystal Orientation on Seebeck Coefficient and Electrical Conductivity of SrTiO₃ Single Crystals

Effect of Crystal Orientation on Seebeck Coefficient and Electrical Conductivity of SrTiO₃ Single Crystals

Comparative investigations of structural, electronic, optical, and thermoelectric properties of pure and 2 at. % Al-doped ZnO

Lanthanum-doped SrTiO3 theoretical thermoelectric properties

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First-principles calculations and high thermoelectric performance of La–Nb doped SrTiO3ceramics

Abstract: SrTiO3 is a promising thermoelectric material for high temperature application of waste heat electrical generation.

Cited by 44 publications

References 49 publications

Effect of Crystal Orientation on Seebeck Coefficient and Electrical Conductivity of SrTiO3 Single Crystals

Effect of Crystal Orientation on Seebeck Coefficient and Electrical Conductivity of SrTiO3 Single Crystals

Comparative investigations of structural, electronic, optical, and thermoelectric properties of pure and 2 at. % Al-doped ZnO

Lanthanum-doped SrTiO3 theoretical thermoelectric properties

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First-principles calculations and high thermoelectric performance of La–Nb doped SrTiO₃ceramics

Effect of Crystal Orientation on Seebeck Coefficient and Electrical Conductivity of SrTiO₃ Single Crystals

Effect of Crystal Orientation on Seebeck Coefficient and Electrical Conductivity of SrTiO₃ Single Crystals