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- W2902604967 abstract "A theoretical investigation of the electronic structure of chalcogenides forthermoelectric applications and metal organic frameworks (MOFs) for photocatalyticapplications is presented in this thesis. The development of chalcogenide materials forthermoelectric applications presents an opportunity to move away from tellurium basedmaterials, which are not cost-effective. Their mainstream realization is dependent on anincrease in their efficiency. A combination of density functional theory and Boltzmanntransport theory are used to investigate the electronic and phonon transport properties ofchalcogenide materials. In the shandite family, the transport properties of Ni3Sn2S2provide a useful rationalization of their behaviour. In Co3Sn2S2 indium substitutes tinpreferentially at the interlayer sites, and leads to a compositionally induced metal-tosemiconductor-to-metaltransition which is critical to its thermoelectric properties.Cu2ZnSnSe4 is the most promising of the quaternary chalcogenides and is investigatedfor thermoelectric applications. It is a p-type semiconductor and a combined theoreticaland experimental analysis shows how its ZT can be optimized through doping.In the second part of this thesis, two classes of MOFs are investigated for theirphotocatalytic properties, porphyrin based MOFs (PMOFs) and zeolitic imidazolateframeworks (ZIFs). In both materials, DFT calculations are used to obtain the electronicband structure, which is then aligned with a vacuum reference. In these MOFs, as inchalcogenides, chemical substitution can be used to engineer the band structure for theiroptimal properties. In PMOFs metal substitution at the octahedral metal centre is abletune the band edge positions. Optimal properties were found by partial substitution of Alby Fe at the octahedral sites, while keeping Zn at the porphyrin centres. In ZIFs the bandedge positions are mainly determined by the molecular linker and intrinsic photocatalyticactivity can be achieved by mixing different linkers." @default.
- W2902604967 created "2018-12-11" @default.
- W2902604967 creator A5024135658 @default.
- W2902604967 date "2018-01-01" @default.
- W2902604967 modified "2023-09-27" @default.
- W2902604967 title "Electronic structure simulations of energy materials: chalcogenides for thermoelectrics and metal-organic frameworks for photocatalysis" @default.
- W2902604967 hasPublicationYear "2018" @default.
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