Unravelling the correlated electronic and optical properties of BaTaO2N with perovskite-type structure as a potential candidate for solar energy conversion

Literature Information

Publication Date 2014-07-15
DOI 10.1039/C4CP02088J
Impact Factor 3.676
Authors

Ahmed M. Hafez, Noha M. Salem, Nageh K. Allam


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Abstract

We report on the first principles calculation of the electronic, structural and optical properties of BaTaO2N, using density functional theory (DFT) and finite difference time domain (FDTD) methods. Band structure calculations were performed to calculate the direct and indirect bandgaps of the material. Density of states and Mulliken charge analysis as well as the electronic contour maps were established to determine the type of bonding and hybridization between the various electronic states. The dielectric constant, reflectivity, absorption, optical conductivity and energy-loss function were also calculated. Moreover, FDTD was used to investigate the optical properties of a larger and more reliable structure of BaTaO2N powder in good agreement with the reported experimental parameters. The calculated electronic, structural and optical properties showed the potential of BaTaO2N for solar energy conversion and optoelectronic applications.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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