Graduation Semester and Year
2014
Language
English
Document Type
Thesis
Degree Name
Master of Science in Physics
Department
Physics
First Advisor
Qiming Zhang
Abstract
The focus of this research is on the material challenges in photovoltaic. Copper Sulfide (Cu2 S) has been regarded as a potential solar absorber materials in photovoltaic industry. Despite its simple composition, it is a complex material. Copper atoms are mobile in Cu2 S crystals facilitating copper vacancies; hence promote Cu-deficient non-stoichiometric Cux S. Majority of the present work is directed towards understanding the stability issue related with Cu2 S/Cux S. We used density functional theory systematically to predict acanthite like structure as ground state structure of Cu2 S. The crystal structure of acanthite Cu2 S is much simpler than the experimentally observed low chalcocite, though electronic structures are similar with Cu-d showing high dominance in valence band. Theoretically we find that both structures show a tendency of forming Cu-vacancy. As it becomes p-type with Cu vacancy, band gap also increases. To understand about the effect of doping in Cu 2 S, tin and oxygen doping have been studied.
Disciplines
Physical Sciences and Mathematics | Physics
License
This work is licensed under a Creative Commons Attribution-NonCommercial-Share Alike 4.0 International License.
Recommended Citation
Khatri, Prashant, "A structural prediction of copper sulfide and study of its electronic properties and vacancy forming trend using density functional theory" (2014). Physics Theses. 14.
https://mavmatrix.uta.edu/physics_theses/14
Comments
Degree granted by The University of Texas at Arlington