Dataset Information

Evaluating the Thermoelectric Properties of BaTiS₃ by Density Functional Theory.

ABSTRACT: BaTiS₃ is a semiconductor with a small bandgap of ?0.5 eV and strong transport anisotropy caused primarily by structural anisotropy; it contains well-separated octahedral columns along the [0001] direction and low lattice thermal conductivity, appealing for thermoelectric applications. Here, we evaluate the prospect of BaTiS₃ as a thermoelectric material by using the linearized electron and phonon Boltzmann transport theory based on the first-principles density functional band structure calculations. We find sizable values of the key thermoelectric parameters, such as the maximum power factor PF = 928 ?W K^-2 and the maximum figure of merit ZT = 0.48 for an electron-doped sample and PF = 74 ?W K^-2 and ZT = 0.17 for a hole-doped sample at room temperature, and a small doping level of ±0.25e per unit cell. The increase in temperature yields an increase in both the power factor and the figure of merit, reaching large values of PF = 3078 ?W K^-2 and ZT = 0.77 for the electron-doped sample and PF = 650 ?W K^-2 and ZT = 0.62 for the hole-doped sample at 800 K. Our results elucidate the promise of BaTiS₃ as a material for the thermoelectric power generator.

SUBMITTER: Paudel TR

PROVIDER: S-EPMC7271404 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature

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Evaluating the Thermoelectric Properties of BaTiS3 by Density Functional Theory.

Paudel Tula R TR Tsymbal Evgeny Y EY

ACS omega 20200522 21

BaTiS3 is a semiconductor with a small bandgap of ∼0.5 eV and strong transport anisotropy caused primarily by structural anisotropy; it contains well-separated octahedral columns along the [0001] direction and low lattice thermal conductivity, appealing for thermoelectric applications. Here, we evaluate the prospect of BaTiS3 as a thermoelectric material by using the linearized electron and phonon Boltzmann transport theory based on the first-principles density functional b ...[more]

PMID: 32548422

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Project description:The significance of strontium oxide (SrO) and strontium peroxide (SrO2) is currently being investigated as one of the countless potential uses for green energy. However, few studies have examined the distinctive properties of several phases of SrO and SrO2. In order to fill this research gap, we have conducted a study on their various properties through "density functional theory (DFT)" under ideal conditions. This includes the study of electronic, optical, thermodynamic, and thermoelectric properties of the above-mentioned materials. For this study, the "Quantum Espresso" tool in DFT using Perdew-Burke-Ernzerhof-generalized-gradient approximation (PBE-GGA) as the exchange-correlation functional and "Optimized Norm-Conserving Vanderbilt (ONCV)" as the pseudopotential has been used. The face-centered cubic (FCC), body-centered cubic (BCC), hexagonal-1, and hexagonal-2 phases of SrO and the tetragonal and orthorhombic phases of SrO2 have been selected for the aforesaid study, for which some structural information has already been available. During this study, the energy band gap as an electronic property; the dielectric constant, refractive index, absorption coefficient, reflectivity, and energy loss function as optical properties; entropy, heat capacity, Debye temperature, and Debye sound velocity as thermodynamic properties; and the Seebeck coefficient, thermal conductivity, electrical conductivity, and figure of merit as thermoelectric properties have been investigated. In addition, phonon dispersion curves and formation energies have been used to confirm the dynamical stability and thermodynamic stability, respectively, for all of the materials mentioned above. The curve showed that the FCC, hexagonal-1, and hexagonal-2 phases of "SrO" are dynamically stable. These materials have good optoelectronic properties and can be used in ultraviolet sensors due to their intermediate band gap and highest material response in the ultraviolet range. In terms of thermoelectric property, the maximum value of "figure of merit" for the above material has been achieved up to 0.5. Satisfactory agreement has been found between the current findings and the known theoretical and experimental findings.

Project description:BackgroundTitanium is a commonly used material for dental implants owing to its excellent biocompatibility, strength-to-weight ratio, corrosion resistance, lightweight nature, hypoallergenic properties, and ability to promote tissue adhesion. However, alternative materials, such as titanium alloys (Ti-Al-2 V) and zirconia, are available for dental implant applications. This study discusses the application of Density Functional Theory (DFT) in evaluating dental implant materials' mechanical properties and structural stability, with a specific focus on titanium (Ti) metal. It also discusses the electronic band structures, dynamic stability, and surface properties. Furthermore, it presents the mechanical properties of Ti metal, Ti-Al-2 V alloy, and zirconia, including the stiffness matrices, average properties, and elastic moduli. This research comprehensively studies Ti metal's mechanical properties, structural stability, and surface properties for dental implants.MethodsWe used computational techniques, such as the CASTEP code based on DFT, GGA within the PBE scheme for evaluating electronic exchange-correlation energy, and the BFGS minimization scheme for geometry optimization. The results provide insights into the structural properties of Ti, Ti-Al-2 V, and zirconia, including their crystal structures, space groups, and atomic positions. Elastic properties, Fermi surface analysis, and phonon studies were conducted to evaluate the tensile strength, yield strength, ductility, elastic modulus, Poisson's ratio, hardness, fatigue resistance, and corrosion resistance.ResultsThe findings were compared with those of Ti-Al-2 V and zirconia to assess the advantages and limitations of each material for dental implant applications. This study demonstrates the application of DFT in evaluating dental implant materials, focusing on titanium, and provides valuable insights into their mechanical properties, structural stability, and surface characteristics.ConclusionsThe findings of this study contribute to the understanding of dental implant material behavior and aid in the design of improved materials with long-term biocompatibility and stability in the oral environment.

Dataset Information

Evaluating the Thermoelectric Properties of BaTiS₃ by Density Functional Theory.

Publications

Evaluating the Thermoelectric Properties of BaTiS<sub>3</sub> by Density Functional Theory.

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