Niobate based perovskite oxides for efficient photovoltaic device applications: Impact of bandgap engineering

초록

This study investigates impact of biaxial strain on tetragonal niobate semiconductor compounds, utilizing first principles computational approaches. The analysis of structural properties indicates that all the systems under consideration exhibit dynamic stability. The optoelectronic properties of the material demonstrate considerable variations when subjected to strain. Indeed, the band gap shows a clear reduction as energy levels decrease, influenced by strains ranging from-5% to +5%. It has been determined that our examined materials exhibit non-magnetic properties and possess an indirect band gap. Additionally, Mulliken analysis and electron density difference are conducted to identify nature of the bonding between atoms in material being examined. The absorption spectra demonstrate a significant shift from the ultraviolet to the visible range, suggesting a substantial change in the bandgap. The variation in optical properties allows for the compound's application in the design of optical devices. Furthermore, the calculated Spectroscopic Limited Maximum Efficiency, taking into account the effects of strain, confirms their suitability for photovoltaic applications has been tested. Ultimately, utilizing the computational data gathered for the materials under investigation and implementing SCAPS-1D simulations, a novel solar cell configuration has been designed and optimized, effectively demonstrating their potential for various applications in photovoltaic devices.

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