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Yakobson, Boris I. Gupta, Sunny 2021-08-16T19:20:53Z 2022-08-01T05:01:09Z 2021-08 2021-08-16 August 2021 2021-08-16T19:20:53Z Gupta, Sunny. "Formulating design rules to predict 2D materials and heterostructures for next-generation electronics." (2021) Diss., Rice University. https://hdl.handle.net/1911/111195 https://hdl.handle.net/1911/111195 The Holy Grail of materials science is to understand how atoms in the periodic table get arranged into materials with specific properties. Knowledge of the design rules and material descriptors for a given property will reduce reliance on serendipity in materials design and help us answer questions like, what is the ideal mix of elements for a “beyond-silicon” device, or a high-temperature superconductor. In this thesis, by employing first-principles quantum theory methods, physics-based model Hamiltonian analysis, and high-performance computing, the structure-property relationships of two-dimensional materials, their heterostructures, and their interaction with substrates, have been explored to identify simple design rules for predicting practical material candidates for next-generation electronics; optoelectronics, spintronics, and quantum computing. For each case, the fundamental advantage of 2D materials over bulk systems will be discussed, along with the current challenges that limit their use. Moreover, by exploring structure-property relationships, specific design rules will be formulated for identifying practical candidates. These general principles will aid in the design and predictions of new materials and will help experimentalists to realize them in practice. application/pdf eng Copyright is held by the author, unless otherwise indicated. Permission to reuse, publish, or reproduce the work beyond the bounds of fair use or other exemptions to copyright law must be obtained from the copyright holder. Density functional theory spintronics optoelectronics single-photons exciton condensation flat bands first-principles model Hamiltonians Formulating design rules to predict 2D materials and heterostructures for next-generation electronics Thesis Text 2022-08-01 Materials Science and NanoEngineering Engineering Rice University Doctoral Doctor of Philosophy open.access