Electronic band structure variations in photothermal catalytic materials
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Abstract
Novel photothermal catalytic devices based on layered semiconductors have great promise as efficient overall water splitting devices for hydrogen production, which can help make H2 into an economically viable alternative to fossil fuels. The effectiveness of the proposed device is sensitively influenced by both the electronic structure of the materials and their interfaces. Yet, the electronic band structure of many of these materials under thermal expansion is under explored. In this study we calculate the electronic structures of a select group of sulfide semiconductors and their lattice thermal expansions, focusing on key parameters such as their band gaps, valence band edges, and conduction band edges. The materials (CoS₂, CoAsS, FeS₂) were selected for their simple structures, lower electron numbers and increasing band gaps compared to each other. By calculating band structures along a universal high-symmetry path in k-space, we can compare how temperature induced asymmetric lattice changes impact the electronic properties of the different materials and the overall stability of the proposed photothermal catalytic device. These insights help identify what materials can function reliably at higher temperatures without compromising charge separation or light absorption, two important factors in water splitting performance. This approach provides valuable insights into optimizing materials for efficient photothermal catalytic devices and guides future designs for water splitting applications.
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Introduction -- Methods -- Results and discussion -- Conclusions and future work
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M.S. (Master of Science)