Converting solar energy to clean fuel has gained significant attention as an emerged renewable and green energy resources. It solves the environmental pollution coming from the current fossil fuel usage. Optimum efficiency in photocatalytic applications has not yet been reached and more improvements are needed. One of the dominant factors is finding and designing efficiently active photocatalytic semiconductors in the solar light range.
The research reveals a theoretical investigation of optoelectronic properties of bismuth-based metal oxide semiconductors along with our perspectives of computational materials design as a tool for development of better photocatalytic materials for energy conversion and water splitting. Computationally expensive but highly accurate range-separated hybrid HSE06 exchange-correlation functional is applied on Bismuth Titanate (BTO), Bismuth Vanadate (BVO), and Bismuth Rare-earth Cupper oxysulfides (BiRECuOS).
This dissertation presents the stoichiometric form of each material and several few promising defective structures. The effect of such intrinsic defects on the photocatalytic activity and transport properties is thoroughly examined. The presented results give further insights to the experimentalists and suitable recommendation for appropriate future application of each material.
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