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Hole Polaron Migration in Bulk Phases of TiO₂ Using Hybrid Density Functional Theory.

ABSTRACT: Understanding charge-carrier transport in semiconductors is vital to the improvement of material performance for various applications in optoelectronics and photochemistry. Here, we use hybrid density functional theory to model small hole polaron transport in the anatase, brookite, and TiO₂-B phases of titanium dioxide and determine the rates of site-to-site hopping as well as thermal ionization into the valance band and retrapping. We find that the hole polaron mobility increases in the order TiO₂-B < anatase < brookite and there are distinct differences in the character of hole polaron migration in each phase. As well as having fundamental interest, these results have implications for applications of TiO₂ in photocatalysis and photoelectrochemistry, which we discuss.

SUBMITTER: Carey JJ

PROVIDER: S-EPMC8279702 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature

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Hole Polaron Migration in Bulk Phases of TiO<sub>2</sub> Using Hybrid Density Functional Theory.

Carey John J JJ Quirk James A JA McKenna Keith P KP

The journal of physical chemistry. C, Nanomaterials and interfaces 20210527 22

Understanding charge-carrier transport in semiconductors is vital to the improvement of material performance for various applications in optoelectronics and photochemistry. Here, we use hybrid density functional theory to model small hole polaron transport in the anatase, brookite, and TiO<sub>2</sub>-B phases of titanium dioxide and determine the rates of site-to-site hopping as well as thermal ionization into the valance band and retrapping. We find that the hole polaron mobility increases in ...[more]

PMID: 34276864

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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.

Dataset Information

Hole Polaron Migration in Bulk Phases of TiO₂ Using Hybrid Density Functional Theory.

Publications

Hole Polaron Migration in Bulk Phases of TiO<sub>2</sub> Using Hybrid Density Functional Theory.

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Dataset Information

Hole Polaron Migration in Bulk Phases of TiO2 Using Hybrid Density Functional Theory.

Publications

Hole Polaron Migration in Bulk Phases of TiO<sub>2</sub> Using Hybrid Density Functional Theory.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

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Hole Polaron Migration in Bulk Phases of TiO₂ Using Hybrid Density Functional Theory.