dc.contributor.advisor | Rulis, Paul Michael, 1976- | |
dc.contributor.author | Adhikari, Alisha | |
dc.date.issued | 2021 | |
dc.date.submitted | 2021 Summer | |
dc.description | Title from PDF of title page viewed August 16, 2021 | |
dc.description | Thesis advisor: Paul Rulis | |
dc.description | Vita | |
dc.description | Includes bibliographical references (pages 52-58) | |
dc.description | Thesis (M.S.)--Department of Physics and Astronomy. University of Missouri--Kansas City, 2021 | |
dc.description.abstract | The local electronic environment of atoms near interfaces in thin-film solar cells plays a crucial role in the overall performance. Core electron chemical shifts are sensitive indicators of variation in the local environment of an atom. We have used density functional theory-based methods to study the chemical shift of core electrons in methylammonium lead bromide (CH_3 NH_3 PbBr_3) due to (1) the effect of methylammonium orientational disorder and (2) different surface terminations of a CH_3 NH_3 PbBr_3 slab model. The calculations of the C 1s, N 1s, Pb 4f, Br 3d, and Br 3p core levels are shown. The electronic structure calculations are crucial to indicate the difference in the value of core-level energy in metal halide perovskite. Our results show that we can theoretically predict core electron chemical shifts using density functional theory-based method which can be correlated to confirm some energy changes of the valence band that has a major impact when designing solar cells. | |
dc.description.tableofcontents | Introduction -- Methods -- Results and discussion -- Conclusions and future work -- Appendix. Scanspectra Program Script | |
dc.format.extent | xi, 59 pages | |
dc.identifier.uri | https://hdl.handle.net/10355/86526 | |
dc.subject.lcsh | Solar cells | |
dc.subject.lcsh | Perovskite | |
dc.subject.other | Thesis -- University of Missouri--Kansas City -- Physics | |
dc.title | The Role of Surfaces and Structural Disorder on the Core Level Chemical Shift in Perovskite Solar Cells | |
thesis.degree.discipline | Physics (UMKC) | |
thesis.degree.grantor | University of Missouri--Kansas City | |
thesis.degree.level | Masters | |
thesis.degree.name | M.S. (Master of Science) | |