Hydrogen production via photocatalytic water splitting has become a promising technique for developing clean and sustainable energy system. Low-dimensional carbon-based materials are under focus to develop high efficiency visible-light photocatalysts. Among the various 2D graphene-based materials, graphene oxides (GO) attracted attention in recent years. Recently identified GO such as graphene monoxide (GMO) shows promising electronic structure characteristics such as direct band gap behavior, high optical absorption, and well-dispersed band edges to use them in higher efficiency optoelectronic applications. Nevertheless, its valence band edge is distant from the water oxidation potential, and band gap value exceeds the ideal band gap required to effectively harvest solar energy, which minimizes its practical application in photocatalytic water splitting. Here, using hybrid density functional theory calculations, we are exploring the effect of applied electric field/strain on the photocatalytic water splitting and photovoltaic properties of GMO. We found that even after applying an electric field or strain, GMO retains the desirable direct band gap behavior, well-dispersed bands at the band edges, and high optical absorption in the visible range. Further, the band alignment analysis suggests that the application of compressive strain enhances the efficiency of photocatalytic water splitting by straddling the band edges with water redox potentials. Additionally, we explored the optoelectronic properties of GMO by designing its heterostructure with CdS, CdSe, and CdTe monolayers. Remarkably, the studied heterostructures demonstrated superior optical absorption in the visible spectrum and a low recombination rate of charge carriers by separating them across different layers with type-II band alignment; suggesting that these heterostructures will be efficient candidates for visible energy photocatalytic water splitting and higher-efficiency solar cells.
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