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    Figures of merit of low-cost CuAl0.9Fe0.1O2 thermoelectric material prepared at different solid state reaction sintering temperatures
    (2015-01-01) ;
    Thonglamul, Rungnapa
    ;
    In this study, we investigated a CuAl<inf>0.9</inf>Fe<inf>0.1</inf>O<inf>2</inf> compound prepared at two different sintering temperatures in order to find out the effects of sintering temperature on the compound's figure of merit of thermoelectric properties. The thermoelectric CuAl<inf>0.9</inf>Fe<inf>0.1</inf>O<inf>2</inf> compounds were prepared from high purity grade Cu<inf>2</inf>O, Al<inf>2</inf>O<inf>3</inf> and Fe<inf>2</inf>O<inf>3</inf> powders. The mixture of these powders were ground and then pressed with uniaxial pressure into pellets. The pellets obtained were sintered in the air at 1423K and 1473K. X-ray diffraction (XRD) patterns showed a single phase of CuAl<inf>0.9</inf>Fe<inf>0.1</inf>O<inf>2</inf> with rhombohedral structure, R3¯m, along with a trace of CuO second phase. Moreover, the XRD peaks of the sample sintered at 1423K indicated that more Fe<sup>3+</sup> atoms replaced Al3+ atoms in this sample than they did in the sample sintered at 1473K. The average grain size of the CuAl<inf>0.9</inf>Fe<inf>0.1</inf>O<inf>2</inf> compound prepared increased with increasing sintering temperature, whereas its mean pore size and porosity decreased with increasing sintering temperature. The dispersed small pores markedly decreased the thermal conductivity of the compound, while the Fe<sup>3+</sup> substitution of Al<sup>3+</sup> increased its electrical conductivity. The highest figure of merit (ZT) found was 0.021 at 973K in the CuAl<inf>0.9</inf>Fe<inf>0.1</inf>O<inf>2</inf> sample sintered at 1423K. Our findings show that this low-cost material with a reasonable figure of merit is a good candidate for thermoelectric applications at high-temperature.
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    Effect of annealing temperature on thermoelectric properties of bismuth telluride thick film deposited by DC magnetron sputtering
    (2020-07-15)
    Kianwimol, Supasak
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    Chanlek, Narong
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    Harnwunggmoung, Adul
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    We report the thermoelectric properties of thick bismuth-telluride (Bi<inf>2</inf>Te<inf>3</inf>) films deposited on polyimide substrates by DC magnetron sputtering and annealed at various temperatures (150–350 °C). The influence of annealing temperature on the microstructure and electronic structure of thick Bi<inf>2</inf>Te<inf>3</inf> films is discussed. In this work, the annealed film at 250 °C has the best thermoelectric property due to highest electrical conductivity and Seebeck coefficient. The main effect of annealing temperature was really helpful to improve crystalline structure and enhance carrier mobility, whereas the carrier concentration was reduced due to the volatile of tellurium atom during annealing. Chemical states of bound and unbound atoms (Bi, Bi<sup>3+</sup>, Te, and Te<sup>2‐</sup>) on the surface play an important role in electrical properties. The exceed temperature caused the micro-crack formation and affect carrier transport by the scattering. The power factor of Bi<inf>2</inf>Te<inf>3</inf> deposited by DC magnetron sputtering and annealed at 250 °C is comparable to the power factors of thick Bi<inf>2</inf>Te<inf>3</inf> film deposited by various deposition techniques. The output power of single-leg, thick, thermoelectric Bi<inf>2</inf>Te<inf>3</inf> film annealed at 250 °C as a function temperature generated a power of 0.98 μW at a temperature difference of 50 °C.
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    Achieving thermoelectric improvement through the addition of a small amount of graphene to CuAlO2 synthesized by solid-state reaction
    (2018-07-15)
    Daichakomphu, Noppanut
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    Harnwunggmoung, Adul
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    Pinitsoontorn, Supree
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    In this work, delafossite CuAlO<inf>2</inf> powders with graphene (0.00–0.20 wt%) were synthesized by a solid-state reaction method. X-ray diffraction and transmission electron microscope results indicated that graphene was segregated in CuAlO<inf>2</inf> as a split phase, such as composite material. A little addition of graphene content reduces the thermal conductivity and increases the carrier concentration because the graphene generates many point defects and aided carrier-phonon scattering. The CuAlO<inf>2</inf> with graphene content of 0.05 wt% shows the maximum electrical conductivity of 470 S/m at 700 K. In addition, the maximum value for ZT of 0.0045 was recorded at 575 K with the graphene/CuAlO<inf>2</inf> composite (0.05 wt%). Therefore, in brief, this study has highlighted the benefits of combining delafossite CuAlO<inf>2</inf> with a small amount of graphene as a potential route for achieving highly efficient thermoelectric materials.
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    Role of anharmonicity in phonon-mediated superconductivity of quasi- van der Waals layered XP2 (X = As, Sb, Bi) structures: Insight from first-principles calculations
    (2023-10-10)
    Tsuppayakorn-aek, Prutthipong
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    Pluengphon, Prayoonsak
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    Sukmas, Wiwittawin
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    Inceesungvorn, Burapat
    It is of utmost importance to prioritize the undertaking of investigating superconductivity, as it represents one of the most intriguing and significant phenomena in the field of condensed matter physics. Our research endeavors to shed light on the metallic state of van der Waals layered XP<inf>2</inf> (X = As, Sb, Bi) structures, which is crucial in predicting their superconducting properties. Employing a first-principle evolutionary algorithm, we predicted the structures of phosphides, including AsP<inf>2</inf>, SbP<inf>2</inf>, and BiP<inf>2</inf>, and determined their energetically stable configurations under atmospheric pressure. To investigate the potential for superconductivity in these structures, we conducted a thorough examination of relevant electronic properties. One of the crucial factors we addressed was the role of anharmonic phonon properties in determining the superconducting state in van der Waals layered structures. Our findings suggest that the introduction of anharmonicity can significantly suppress the superconducting abilities of such structures. Hence, the anharmonicity present in AsP<inf>2</inf>, SbP<inf>2</inf>, and BiP<inf>2</inf> could be held accountable for the lower observed superconducting critical temperature in these van der Waals layered structures.
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    Role of Lifshitz transition stabilized carbon hexagon structure from biaxial strain: A case of sodium carbide with superconducting condition
    (2023-06-15)
    Tsuppayakorn-aek, Prutthipong
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    Pluengphon, Prayoonsak
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    Sukmas, Wiwittawin
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    Sukserm, Akkarach
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    We theoretically report on an investigation of sodium carbide system by means of first-principles calculations based on density functional theory. Herein, the diverse sodium–carbon structures are predicted by taking carbon-rich compositions of NaC<inf>2</inf> with a carbon hexagon structure as a starting point. Metallic phases of NaC<inf>2</inf> at a pressure of 100 GPa are predicted to be stabilized by biaxial strain, culminating in the strain-induced electronic topological transitions, also known as the Lifshitz transitions. We found that the flat band accommodates localized electrons around the Fermi level, originating from the effect of biaxial strain, which results in low-velocity electrons forming up to at least 20% of Cooper pairs. According to the respective phonon-mediated superconductivity, NaC<inf>2</inf> is dynamically stable not only without the influence of biaxial strain but also with that of the biaxial tensile strain, indicating possible enhancement of the critical temperature superconductor (T<inf>c</inf>). Furthermore, the estimated T<inf>c</inf> reaches 29.5 K, slightly higher than 24.7 K for the case without biaxial strain. These findings suggest that the possibility of superconductivity is promoted by the applied biaxial tensile strain. Our findings pave the way for future investigation of high superconductivity in carbon-based materials and suggest the possibility of metal-carbides being synthesisable and exhibiting quite a high T<inf>c</inf> superconductivity.
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    Figure of merit improvement of delafossite CuAlO2 with the addition of Fe and graphene
    (2019-11-01)
    Daichakomphu, Noppanut
    ;
    Harnwunggmoung, Adul
    ;
    Chanlek, Narong
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    This study investigated the synthesis of delafossite CuAlO<inf>2</inf> with Fe and graphene through a solid-state reaction method. The results of X-ray diffractometry showed that graphene was insoluble in delafossite CuAlO<inf>2</inf> while Fe was substituted into Al sites, expanding the d-spacing. From X-ray photoelectron spectroscopy, graphene induced excess oxygen in the delafossite CuAlO<inf>2</inf> structure via C–O–Cu bonds and improved the electrical conductivity. In addition, the thermal conductivity was reduced due to generation of point defects, phonon-phonon Umklapp and carrier-phonon scattering. The addition of Fe and graphene in CuAlO<inf>2</inf> shows an improvement of ZT to 0.0114 at 573 K. This is attributable to its increase in charge carrier density, as well as a decrease in thermal conductivity. This study highlights the benefits of combining Fe and graphene in delafossite CuAlO<inf>2</inf> as a prospective process for attaining a high figure of merit thermoelectric materials.
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    Effects of iron doping on the oxidation/reduction properties of delafossite CuAlO2 synthesized via a solid-state reaction
    (2020-06-01)
    Daichakomphu, Noppanut
    ;
    ;
    CuAlO<inf>2</inf> has received a wealth of interdependent research associated with hydrogen-based catalysis in the chemical industry. Herein, Fe-doped CuAlO<inf>2</inf> is demonstrated to reduce the redox temperature for delafossite CuAlO<inf>2</inf>. Time-resolved X-ray absorption spectroscopy and hydrogen temperature-programmed reduction were used to characterize the redox properties, respectively. Delafossite CuAlO<inf>2</inf>, with and without Fe doping at 10 at% (CuAl<inf>0.9</inf>Fe<inf>0.1</inf>O<inf>2</inf>), was synthesized via a one-step solid-state reaction method. The results demonstrate that the redox temperature can be reduced by ~ 60 K for the 10 at% Fe-doped catalyst. The findings of this contribution offer a new approach to circumvent the high temperatures associated with the redox processes, and furthermore, offer a design basis for the development of new catalyst systems with enhanced regeneration abilities.
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    Enhanced thermoelectric properties of bismuth telluride via Ultra-Low thermal conductivity BOSC compound addition
    (2024-12-01)
    Theekhasuk, Nattharika
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    Voraud, Athorn
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    This study aimed to enhance the thermoelectric properties of bismuth telluride by adding Bi<inf>4</inf>O<inf>4</inf>SeCl<inf>2</inf> (BOSC). Commercial N-type bismuth telluride was mixed with BOSC powder in varying concentrations. As the BOSC content increased, the carrier concentration also rose due to chlorine atoms acting as donor impurities. Despite this increase, the power factor values of the samples with BOSC additives did not significantly differ from those of the bare bismuth telluride sample. However, the total thermal conductivity decreased significantly with the addition of BOSC, reaching a minimum value of 0.54 W·m<sup>–1</sup>·K<sup>–1</sup> at 150 °C for the sample with 1 wt% BOSC. Notably, the ZT value for the sample with 1 wt% BOSC was about 0.86, which is four times higher than that of the bare bismuth telluride sample. Our findings demonstrate superior thermoelectric performance, indicating a more efficient modification of thermoelectric properties through the addition of BOSC to the bismuth telluride matrix.
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    Role of Cu Substitute in AgGaTe2 in Structural Stabilities, Electronic Property, and High-Pressure Phase Transitions: A DFT Investigation
    (2025-06-19)
    Ounrit, Iyarat
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    Khammuang, Satchakorn
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    Udomkijmongkol, Anan
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    Thasitha, Sirinee
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    The Cu-Ag-Ga-Te system has garnered significant attention due to its promising properties, including excellent photoelectric and thermoelectric characteristics. This study investigates the effects of substitutional Cu doping into AgGaTe<inf>2</inf> at a 1:1 ratio of Ag and Cu on the structural stabilities and electronic and mechanical properties using density functional theory (DFT) calculations. All calculated results are compared to those of AgGaTe<inf>2</inf> and CuGaTe<inf>2</inf>. We found that Cu<inf>0.5</inf>Ag<inf>0.5</inf>GaTe<inf>2</inf> is both dynamically and elastically stable. Mechanically, the bulk modulus (B) increases, while the shear (G) and Young’s (E) moduli decrease when subjected to Cu doping. The electronic band structure of Cu<inf>0.5</inf>Ag<inf>0.5</inf>GaTe<inf>2</inf> processes the direct band gap (E<inf>g</inf>) of 1.20 eV, which aligns between those of AgGaTe<inf>2</inf> (1.17 eV) and CuGaTe<inf>2</inf> (1.29 eV). The increase in band gap and the trend of mechanical behavior with higher Cu content are attributed to the stronger covalent bonding between Cu-Ag and Cu-Ga pairs compared to Ag-Ag and Ag-Ga pairs. Additionally, the high-pressure phase transitions of this material are explored up to 100 GPa. The first structural phase transition occurs at approximately 6 GPa, from the ambient phase (I4̅) to a tetragonal (P4/mmm) phase. This transition pressure is also intermediate between AgGaTe<inf>2</inf> (4 GPa) and CuGaTe<inf>2</inf> (8 GPa). Further high-pressure phase transitions, including those to the orthorhombic (Pmm2) and monoclinic (Pm) phases, are observed at about 36 and 55 GPa, respectively. These findings demonstrate that Cu<inf>0.5</inf>Ag<inf>0.5</inf>GaTe<inf>2</inf> exhibits consistent trends in the electronic band gap, mechanical properties, and high-pressure phase transitions relative to those of AgGaTe<inf>2</inf> and CuGaTe<inf>2</inf>. This study provides valuable insights into material engineering applications and enhances the understanding of substitutionally doped materials under high-pressure conditions.
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    Strong electron–phonon coupling and predicted high superconducting transition temperature of MXenes revealed in 2H-Mo2N under biaxial stress
    (2024-12-15) ;
    Tsuppayakorn-aek, Prutthipong
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    Bovornratanaraks, Thiti
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    Kaewmaraya, Thanayut
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    Extensive investigations have been conducted on Mo-based MXenes due to their high superconducting temperatures (T<inf>c</inf>). This work theoretically reports strong electron–phonon coupling (EPC) and high T<inf>c</inf> (≈38 K) of 2H-Mo<inf>2</inf>N under biaxial stress, with excellent mechanical properties. EPC and T<inf>c</inf> are elucidated upon dynamically stable strain range. At 0% strain, EPC constant (λ) and T<inf>c</inf> are 1.32 and 22.7 K, respectively. They are improved when subjected to biaxial stresses. Strong EPC with λ over 2.0 occurs at −4%, −2.5%, and 5% strains, yielding enhanced T<inf>c</inf>. The finding suggests that the energy levels of electronic bands at the Fermi level are enhanced by strain, which enhances EPC. Moreover, the impact of functional groups on superconductivity has been investigated. The λ’s of Mo<inf>2</inf>NH<inf>2</inf> and Mo<inf>2</inf>NO<inf>2</inf> are reduced, and T<inf>c</inf> drops nearly to 20.0 and 0.9 K, respectively. This work provides an example of designing 2D superconductors by tuning atomic recipes and strain-dependent engineering.