Date of Award
Spring 4-28-2025
Document Type
Thesis
Degree Name
Bachelor of Arts
Department
Physics
First Advisor
Frank Peiris
Abstract
In this thesis, I have shown that Density Functional Theory (DFT) is a superior technique to determine the electronic structure. We use lead chalcogenides (i.e. PbS, PbSe, and PbTe) and determined their dielectric functions by pursuing ellipsometry measurements and modeling the data. For these three systems, we performed GW-BSE and DFT calculations and obtained the band structure, the Density of States (DOS), the dielectric function, and the Joint Density of States (JDOS). Our calculations using GW-BSE seem to track the experimental dielectric functions well, particularly in the cases of PbTe and PbSe. The calculation results for JDOS is also predictive of our experimental spectra. While GW-BSE is able to compute the dielectric functions accurately, the computational cost is heavy and hence not practical with the computational infrastructure in our lab.
Recommended Citation
Kovach, Samuel J., "Implementing Density Functional Theory and Ellipsometry to Analyze Films" (2025). Honors Theses. 985.
https://digital.kenyon.edu/honorstheses/985
Rights Statement
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