A density functional theory study of the thermoelectric properties of K3AuO

Chepkoech, Mirriam; Joubert, Daniel P.; Amolo, George

doi:10.1016/j.cocom.2020.e00484

Cited by 7 publications

(5 citation statements)

References 46 publications

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“…[ 26 ] Figure 11 displays the calculated electron relaxation times with respect to temperature. It can be seen that the electronic relaxation times decrease as temperature increases as expected, because the relaxation time is proportional to the inverse of temperature (

τ \propto T^{- 1}

) [ 43 ] and the references therein. In addition, p‐type electron relaxation time is much greater than n‐type relaxation times.…”

Section: Te Propertiesmentioning

confidence: 85%

A Theoretical Investigation of the Stability, Electronic, Optical, and Thermoelectric Properties of BaLiP

Dusabe

Dongho-Nguimdo

Joubert

2021

Physica Status Solidi (b)

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The density functional theory and post density functional theory techniques are used to investigate the properties of BaLiP for potential applications in photovoltaic and thermoelectric (TE) applications. Density functional calculations of the cohesive energy, phonon‐dispersion, and elastic constant studies establish structural, dynamical, and mechanical stability of the compound. Density functional calculations show that BaLiP is a direct bandgap semiconductor while optical properties at the Bethe–Salpeter equation level of approximation suggest that BaLiP is anisotropic with the optical bandgaps of 2.22 and 1.59 eV for in‐plane and out‐of‐plane absorption, respectively. A maximum absorption coefficient of 4.35×105 cm−1 for in‐plane and 5.02×105 cm−1 for out‐of‐plane absorption in the visible range at 2.69 and 2.63 eV is found, respectively. Lattice thermal conductivity is computed using a Boltzmann transport equation approach. The calculations reveal that the average lattice thermal conductivity is 2.495 Wm−1normalK−1 at room temperature. The figure of merit, which is the main criterion for estimating the TE potential of a material, is estimated to have a maximum of 0.6 at 1000 K at a hole carrier concentration of 1019 cm−3. This study shows that BaLiP has some promise as a candidate for applications in electronics, optoelectronics, and TE applications.

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τ \propto T^{- 1}

) [ 43 ] and the references therein. In addition, p‐type electron relaxation time is much greater than n‐type relaxation times.…”

Section: Te Propertiesmentioning

confidence: 85%

A Theoretical Investigation of the Stability, Electronic, Optical, and Thermoelectric Properties of BaLiP

Dusabe

Dongho-Nguimdo

Joubert

2021

Physica Status Solidi (b)

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“…However, thermal conductivity with no phonon contribution widely acceptable due to the reasonable agreement with the experimental results [53,54]. Moreover, thermal conduction in metals is carried out predominantly with electrons with less contribution from phonons, while in insulators and semiconductors, it is due to the lattice vibrations (phonons) [45,46,[48][49][50]52,55]. In Figure 6, thermal conductivity (κ) has been plotted against temperature ranging from 300 to 800 K. All the compounds show a linear increase in κ with an increase in temperature.…”

Section: Thermal Conductivitymentioning

confidence: 87%

“…For LaMoN 3 , the value of electrical conductivity changes very sharply between 300 and 800 K for both the TB-mBJ and PBE-GGA functional. Above 500 K, the change in σ/τ is almost negligible, and the material is considered saturated [52]. LaMoN 3 exhibits relatively high electrical conductivity at 300 K (room temperature).…”

Section: Electrical Conductivitymentioning

confidence: 99%

Magnetic and thermoelectric properties of REMoN₃ (RE = La, Ce, Pr, Nd, and Sm): A first‐principles study

Haq,

Muhammad,

Alqorashi

et al. 2024

Int J of Quantum Chemistry

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We investigated the magnetic and thermoelectric properties of REMoN3 (RE = La, Ce, Pr, Nd, Sm) perovskites using the full potential linearized augmented plane wave (FP‐LAPW) method. To overcome the problem of underestimation of electronic interaction, we employed the DFT + U approach to accurately map the electronic structure of these compounds. Our study shows an increasing trend in the magnetic moments with the increasing number of unpaired electrons in RE. Among these compounds, SmMoN3 possesses a large magnetic moment, which is suitable for applications such as memory devices and sensors. Interestingly, all these perovskites display ferromagnetic behavior except CeMoN3, which exhibits an antiferromagnetic nature. Furthermore, our analysis indicates n‐type thermoelectric behavior in all these materials. The compound, namely PrMoN3, exhibits a high figure of merit among REMoN3, which can be improved by modifying the lattice sites.

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“…Heat conduction in materials occurs due to the presence of both electrons and phonons. In metals, the majority of heat is carried by electrons, while in semiconductors, phonons (i.e., lattice vibrations) play a major role in heat conduction [52,53]. We calculated the electronic thermal conductivity using the Wiedmann-Franz law k s = L T e (L = Lorenz number).…”

Section: Thermoelectric Propertiesmentioning

confidence: 99%

DFT study of structural, electronic, thermoelectric and elastic properties of KPdX₃ (X = F, Cl, Br, and I) perovskites

et al. 2023

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Over the last two decades, perovskites have attracted researchers’ attention due to their fascinating physical properties for different components in the electronic industry. Here, we have investigated the electronic structure and thermoelectric properties of KPdX3 (X = F, Cl, Br, I) perovskites using Density Functional Theory (DFT). Initially, the structure of all the compounds was relaxed, and the optimized lattice parameters were obtained using the PBE functional. The phonon dispersion spectrum obtained for all compounds indicated a dynamically stable nature for these perovskites. The analysis of the electronic band structure showed metallic nature for KPdX3. The calculated elastic properties offer elastic stability and ductility for KPdX3. The appropriate values of thermoelectric parameters show the potential of these KPdX3 for thermoelectric applications. Moreover, the thermoelectric performance of these compounds can be further improved by tuning the thermal conductivity of the series by selecting an appropriate cation as a dopant. The thermoelectric properties of KPdX3 can guide future experimental and theoretical studies.

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A density functional theory study of the thermoelectric properties of K3AuO

Cited by 7 publications

References 46 publications

A Theoretical Investigation of the Stability, Electronic, Optical, and Thermoelectric Properties of BaLiP

A Theoretical Investigation of the Stability, Electronic, Optical, and Thermoelectric Properties of BaLiP

Magnetic and thermoelectric properties of REMoN₃ (RE = La, Ce, Pr, Nd, and Sm): A first‐principles study

DFT study of structural, electronic, thermoelectric and elastic properties of KPdX₃ (X = F, Cl, Br, and I) perovskites

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A density functional theory study of the thermoelectric properties of K3AuO

Cited by 7 publications

References 46 publications

A Theoretical Investigation of the Stability, Electronic, Optical, and Thermoelectric Properties of BaLiP

A Theoretical Investigation of the Stability, Electronic, Optical, and Thermoelectric Properties of BaLiP

Magnetic and thermoelectric properties of REMoN3 (RE = La, Ce, Pr, Nd, and Sm): A first‐principles study

DFT study of structural, electronic, thermoelectric and elastic properties of KPdX3 (X = F, Cl, Br, and I) perovskites

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Product

Resources

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Magnetic and thermoelectric properties of REMoN₃ (RE = La, Ce, Pr, Nd, and Sm): A first‐principles study

DFT study of structural, electronic, thermoelectric and elastic properties of KPdX₃ (X = F, Cl, Br, and I) perovskites