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Date of Award
Department or Program Affiliation
Master of Science (MS)
Berger, Robert F.
Bussell, Mark E.
As synthetic chemists and materials scientists increasingly gain the ability to precisely arrange the atoms in solids, computation can provide guiding insight toward designing materials for a variety of applications. This work focuses on two distinct projects: 1) the use of biaxial strain in all crystallographic directions to tune the structural and electronic properties of perovskites for solar energy conversion, and 2) the extension of the concept of single-atom alloys to design stable motifs of multiple catalyst atoms on metal surfaces.
Perovskite solar cells have been shown to have band gap tunability when compressive or tensile-biaxial strain is enacted on the unit cell. Past work has almost exclusively focused on strain perpendicular to a B-X bond axis. In the first part of this thesis, using density functional theory (DFT)-based calculations, we look at how varying the axis of strain can further tune the band gap with biaxial strain ranging from ±2%. We predict that perovskites compounds that exhibit polar distortions (i.e. CsGeX 3 , X=Cl, Br, I) under strain will tend to have more band gap tunability when the axis of strain is rotated (with a band gap range of 0.5 eV) than perovskites with octahedral rotations (i.e. CsPbI 3 ). Our calculations suggest a possible route toward the design of perovskite solar cells that more efficiently capture and convert photons in the solar spectrum.
Single-atom alloys (SAAs) are a relatively new class of solid catalysts with isolated catalytically active atoms at the surface. SAAs have the potential to be more efficient, more selective, and less expensive than pure metal catalysts. The extent to which SAAs can be tuned and optimized has not yet fully been explored. In the second part of this thesis, again using DFT-based calculations, we aim to expand on the concept of SAAs to identify multi-atom motifs comprised of two or more elements on a host metal surface. In the future, we will explore the extent to which these new structures help to lower the activation energies of target reactions.
Western Washington University
Subject – LCSH
Perovskite solar cells; Solar energy; Alloys; Catalysis
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Teply, Corey, "Computational Design of Novel Materials for Solar Energy Conversion and Catalysis" (2021). WWU Graduate School Collection. 1044.