"Computational Investigation of Oxide Perovskites for Scintillator Application" 

Staci Strader, MSE PhD Candidate 

Advisor: Professor Arun Mannodi Kanakkithodi

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ABSTRACT

ABO3 perovskites have a very large design space with tunable compositions, crystal structures, and electronic, optical, and defect properties. Scintillators, which convert high energy radiation to near-visible light, often rely on oxide perovskites because of their wide band gaps, high density and high effective atomic number leading to excellent gamma-ray attenuation, good defect tolerance, and ideal dopant-induced energy states. ABO3 perovskites are prone to the formation of oxygen vacancies and interstitials which can be detrimental to efficient scintillation by creating deep mid-gap energy levels and reducing carrier concentration. Functional dopants are sought in ABO3 compounds to create states near band edges and boost carrier populations and light yield in scintillation. This report presents a review of wide band gap oxide perovskites that have been used as scintillator materials, especially focusing on the specific dopants that have been used to activate them. Density functional theory (DFT) computations have been instrumental in simulating dopants in these compounds and understanding their energetics, energy states, and influence on scintillation application. Although oxide perovskites have been well-studied, this critical review highlights the importance of using high-throughput DFT simulations to comprehensively understand their intrinsic defect physics, doping behavior, and low energy defect complexes, while adequately accounting for symmetry-breaking and advanced levels of theory.