Beyond DFT: Accurately Engineering the Properties of 2D Materials for Energy and Device Applications
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Date
2022-01-01
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Department
Physics
Program
Physics
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Access limited to the UMBC community. Item may possibly be obtained via Interlibrary Loan thorugh a local library, pending author/copyright holder's permission.
Distribution Rights granted to UMBC by the author.
Access limited to the UMBC community. Item may possibly be obtained via Interlibrary Loan thorugh a local library, pending author/copyright holder's permission.
Abstract
In recent years, two-dimensional (2D) materials have emerged as an important class of nanomaterials for novel applications in optoelectronic and energy related devices. These potential applications are due to the unusual electronic, optical and magnetic properties that arise from the reduced dimensionality of 2D materials. In addition, various methods have been employed to further engineer the properties of 2D materials such as alloying, chemical functionalization and creating heterostructures. To guide experimentalists in the process of materials discovery and design, accurate computational methodologies must be used. These quantum simulations can achieve a fundamental understanding of the electronic structure of a given material by approximately solving the many-electron Schrodinger equation. Currently, density functional theory (DFT) is the most widely used method due to its relative accuracy and computational efficiency. Despite this advantage, there are significant shortcomings of DFT that can be addressed by using more accurate many-body methodologies such as Quantum Monte Carlo (QMC). In this thesis, we transition from DFT to more sophisticated methods (QMC) to study and engineer the electronic, optical and magnetic properties of 2D materials with a higher degree of accuracy for next generation devices.