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First-Principles Density Functional Theory Studies On Perovskite Materials, Aneer Lamichhane

Dissertations

Perovskites are a family of materials with a diverse combination of different elements. As a consequence, they exhibit numerous functionalities such as pyroelectric, piezoelectric, ferroelectric, and ferromagnetic with applications in photovoltaic cells, LEDs, superconductivity, colossal magneto-resistance, and topological insulators. After 2009, perovskites have gained notoriety as suitable materials for solar cells and alternative candidates to silicon-based conventional solar cells. Generally, oxide perovskites exhibit good dielectric properties, halide perovskites display good photonic qualities, and chalcogenide perovskites are used in applications in solid-state lighting, sensing, and energy harvesting. In this dissertation, various types of perovskites ranging from oxide to halide are investigated …