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First-Principles Density Functional Theory Studies On Perovskite Materials, Aneer Lamichhane
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 …
Computational Studies Of Electronic Structure Of Doped Graphene, Yan Chu
Computational Studies Of Electronic Structure Of Doped Graphene, Yan Chu
Theses
In the literature, extensive studies have been performed to study the electronic properties of doped graphene. This is due to the potentially large number of applications of graphene in p-n junctions, transistors, photodiodes and lasers. By utilizing single heteroatom chemical doping method or electric field-induced method, one can introduce a band gap, ranging from 0.1eV to 0.5eV, in graphene. A tunable bandgap is highly desirable because it would allow significant flexibility in the design and optimization of such devices, particularly if it could be tuned by adjusting the doping configurations. Here, we demonstrate the realization of a widely tunable electronic …
Simulation Of Electronic And Optical Properties Of Graphene, Biao Leng
Simulation Of Electronic And Optical Properties Of Graphene, Biao Leng
Theses
Graphene is a recently discovered two-dimensional crystal. Due to its excellent electronic properties, transport properties, optical properties, and many other features, it has tremendous potential for applications in many areas. This thesis discusses the structure and properties of graphene using several different models of graphene and carries out detailed theoretical studies and calculations of its electronic and optical properties. Using two modules of Materials Studio, CASTAP and Doml3, four graphene models have been constructed. Their electronic and optical properties have also been calculated via these two modules. By comparing the results of calculations with experimental results and the literature, the …