Crystal structure and thermoelectric properties of Sr–Mo substituted CaMnO<sub>3</sub>: a combined experimental and computational study

Srivastava, Deepanshu; Azough, Feridoon; Freer, Robert; Combe, Emmanuel; Funahashi, Ryoji; Kepaptsoglou, Demie; Ramasse, Quentin M.; Molinari, Marco; Yeandel, Stephen R.; Baran, Jakub D.; Parker, Stephen C.

doi:10.1039/c5tc02318a

Cited by 40 publications

(23 citation statements)

References 61 publications

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“…ZnO ~ -300 µV/K, 61 and CaMnO 3 ~ -200 µV/K, 46,62 respectively. Interestingly, the change in the values of Seebeck coefficient observed at ~480 K coincides with the transition from the orthorhombic to tetragonal structure.…”

Section: Electronic and Thermal Transport Propertiesmentioning

confidence: 99%

Prospects for Engineering Thermoelectric Properties in La_1/3NbO₃ Ceramics Revealed via Atomic-Level Characterization and Modeling

et al. 2017

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A combination of experimental and computational techniques has been employed to explore the crystal structure and thermoelectric properties of A-site-deficient perovskite LaNbO ceramics. Crystallographic data from X-ray and electron diffraction confirmed that the room temperature structure is orthorhombic with Cmmm as a space group. Atomically resolved imaging and analysis showed that there are two distinct A sites: one is occupied with La and vacancies, and the second site is fully unoccupied. The diffuse superstructure reflections observed through diffraction techniques are shown to originate from La vacancy ordering. LaNbO ceramics sintered in air showed promising high-temperature thermoelectric properties with a high Seebeck coefficient of S = -650 to -700 μV/K and a low and temperature-stable thermal conductivity of k = 2-2.2 W/m·K in the temperature range of 300-1000 K. First-principles electronic structure calculations are used to link the temperature dependence of the Seebeck coefficient measured experimentally to the evolution of the density of states with temperature and indicate possible avenues for further optimization through electron doping and control of the A-site occupancies. Moreover, lattice thermal conductivity calculations give insights into the dependence of the thermal conductivity on specific crystallographic directions of the material, which could be exploited via nanostructuring to create high-efficiency compound thermoelectrics.

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Section: Electronic and Thermal Transport Propertiesmentioning

confidence: 99%

Prospects for Engineering Thermoelectric Properties in La_1/3NbO₃ Ceramics Revealed via Atomic-Level Characterization and Modeling

et al. 2017

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“…Although CaMnO 3 has relatively high Seebeck coefficient, its electrical conductivity is very low (0.1 to 1 S/cm in the temperature range 300-1000 K), which often results in low PF values [64]. Previous studies indicated that with a minor electron ), its electrical conductivity can be significantly increased.…”

Section: Camnomentioning

confidence: 99%

Metal oxides for thermoelectric power generation and beyond

Feng

Jiang

Ghafari

et al. 2017

Adv Compos Hybrid Mater

116

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Metal oxides are widely used in many applications such as thermoelectric, solar cells, sensors, transistors, and optoelectronic devices due to their outstanding mechanical, chemical, electrical, and optical properties. For instance, their high Seebeck coefficient, high thermal stability, and earth abundancy make them suitable for thermoelectric power generation, particularly at a high-temperature regime. In this article, we review the recent advances of developing high electrical properties of metal oxides and their applications in thermoelectric, solar cells, sensors, and other optoelectronic devices. The materials examined include both narrow-band-gap (e.g., Na x CoO 2 , Ca 3 Co 4 O 9 , BiCuSeO, CaMnO 3 , SrTiO 3 ) and wide-band-gap materials (e.g., ZnO-based, SnO 2 -based, In 2 O 3 -based). Unlike previous review articles, the focus of this study is on identifying an effective doping mechanism of different metal oxides to reach a high power factor. Effective dopants and doping strategies to achieve high carrier concentration and high electrical conductivities are highlighted in this review to enable the advanced applications of metal oxides in thermoelectric power generation and beyond.

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“…The signicant increase of Mn 4+ content aer 3000 cycles may be responsible for the dramatic reduction of specic capacitance by weakening the electron conductivity, as reported in other publications. [53][54][55] To further evaluate the practical application of the assynthesized materials for supercapacitor, a solid-state asymmetric supercapacitor (ASC) was assembled to test its electrochemical performances, using KMF02 as positive electrode and activated carbon (AC) as negative electrode, respectively. The construction of ASC is illustrated in Fig.…”

Section: Electrochemical Characterizationmentioning

confidence: 99%

Application of a clustered countercurrent-flow micro-channel reactor in the preparation of KMnF₃perovskite for asymmetric supercapacitors

Cheng

Wen

2020

RSC Adv.

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Crystal structure and thermoelectric properties of Sr–Mo substituted CaMnO₃: a combined experimental and computational study

Abstract: Experimental and modelling investigation of Sr/Mo (co-)doped CaMnO3 highlighted the role of Mn3+ and presence of domain boundaries in thermal transport and thermoelectric properties.

Cited by 40 publications

References 61 publications

Prospects for Engineering Thermoelectric Properties in La_1/3NbO₃ Ceramics Revealed via Atomic-Level Characterization and Modeling

Prospects for Engineering Thermoelectric Properties in La_1/3NbO₃ Ceramics Revealed via Atomic-Level Characterization and Modeling

Metal oxides for thermoelectric power generation and beyond

Application of a clustered countercurrent-flow micro-channel reactor in the preparation of KMnF₃perovskite for asymmetric supercapacitors

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Crystal structure and thermoelectric properties of Sr–Mo substituted CaMnO3: a combined experimental and computational study

Abstract: Experimental and modelling investigation of Sr/Mo (co-)doped CaMnO3 highlighted the role of Mn3+ and presence of domain boundaries in thermal transport and thermoelectric properties.

Cited by 40 publications

References 61 publications

Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling

Prospects for Engineering Thermoelectric Properties in La1/3NbO3 Ceramics Revealed via Atomic-Level Characterization and Modeling

Metal oxides for thermoelectric power generation and beyond

Application of a clustered countercurrent-flow micro-channel reactor in the preparation of KMnF3perovskite for asymmetric supercapacitors

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Product

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Crystal structure and thermoelectric properties of Sr–Mo substituted CaMnO₃: a combined experimental and computational study

Prospects for Engineering Thermoelectric Properties in La_1/3NbO₃ Ceramics Revealed via Atomic-Level Characterization and Modeling

Prospects for Engineering Thermoelectric Properties in La_1/3NbO₃ Ceramics Revealed via Atomic-Level Characterization and Modeling

Application of a clustered countercurrent-flow micro-channel reactor in the preparation of KMnF₃perovskite for asymmetric supercapacitors