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Density Functional Theory Study of Optical and Electronic Properties of (TiO₂)_n=5,8,68 Clusters for Application in Solar Cells.

ABSTRACT: A range of solution-processed organic and hybrid organic-inorganic solar cells, such as dye-sensitized and bulk heterojunction organic solar cells have been intensely developed recently. TiO₂ is widely employed as electron transporting material in nanostructured TiO₂ perovskite-sensitized solar cells and semiconductor in dye-sensitized solar cells. Understanding the optical and electronic mechanisms that govern charge separation, transport and recombination in these devices will enhance their current conversion efficiencies under illumination to sunlight. In this work, density functional theory with Perdew-Burke Ernzerhof (PBE) functional approach was used to explore the optical and electronic properties of three modeled TiO₂ brookite clusters, (TiO₂)_n=5,8,68. The simulated optical absorption spectra for (TiO₂)₅ and (TiO₂)₈ clusters show excitation around 200-400 nm, with (TiO₂)₈ cluster showing higher absorbance than the corresponding (TiO₂)₅ cluster. The density of states and the projected density of states of the clusters were computed using Grid-base Projector Augmented Wave (GPAW) and PBE exchange correlation functional in a bid to further understand their electronic structure. The density of states spectra reveal surface valence and conduction bands separated by a band gap of 1.10, 2.31, and 1.37 eV for (TiO₂)₅, (TiO₂)₈, and (TiO₂)₆₈ clusters, respectively. Adsorption of croconate dyes onto the cluster shifted the absorption peaks to higher wavelengths.

SUBMITTER: Elegbeleye IF

PROVIDER: S-EPMC7916945 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature

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Density Functional Theory Study of Optical and Electronic Properties of (TiO2)n=5,8,68 Clusters for Application in Solar Cells.

Elegbeleye Ife Fortunate IF Maluta Nnditshedzeni Eric NE Maphanga Rapela Regina RR

Molecules (Basel, Switzerland) 20210211 4

A range of solution-processed organic and hybrid organic-inorganic solar cells, such as dye-sensitized and bulk heterojunction organic solar cells have been intensely developed recently. TiO2 is widely employed as electron transporting material in nanostructured TiO2 perovskite-sensitized solar cells and semiconductor in dye-sensitized solar cells. Understanding the optical and electronic mechanisms that govern charge separation, transport and recombination in these devices ...[more]

PMID: 33670175

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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

Density Functional Theory Study of Optical and Electronic Properties of (TiO₂)_n=5,8,68 Clusters for Application in Solar Cells.

Publications

Density Functional Theory Study of Optical and Electronic Properties of (TiO<sub>2</sub>)<sub>n=5,8,68</sub> Clusters for Application in Solar Cells.

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