The electronic structure of the oxychalcogenides LaCuOSe and BiCuOSe has been studied using O K-edge x-ray emission spectroscopy, x-ray absorption spectroscopy, and density functional theory, in order to examine the effects of the M³⁺ ion configurations. The known distortion of the BiO layers in BiCuOSe compared to the LaO layers...
The work presented here is focused on applying basic principles of solid-state chemistry to the study and development of new wide band-gap semiconductors and insulators for photovoltaic and electronic-device applications. Analysis of crystal structure, band structure, optical band gap, morphology and transport properties provides fundamental insight into materials performance as...
The materials Fe₂(Si,Ge)(S,Se)₄, Cu₃PS[subscript 4-x]Se[subscript x] (0 ≤ x ≤ 4), and Cu₃PxAs[subscript 1-x]S₄ (0 ≤ x ≤ 1) have been synthesized and studied as new earth-abundant absorbers for single and multijunction photovoltaic cells as well as solar fuel generation. The synthesis, single-crystal growth, and optical and electrical properties of...
New transparent p- and n-type semiconductors and luminescent materials have been prepared and characterized. Synthesis, structures, optical and electrical properties of new chalcogenide fluoride p-type transparent semiconductors MCuQF (M=Ba, Sr; Q=S, Se, Te) are described. Band-gap tuning and improvement in conductivity through p-type doping are demonstrated in the family. The...
The origin of high hole conduction in BaCuQF (Q=S,Se) was investigated by photoemission
measurements and full-potential linearized augmented plane wave band-structure calculations. In
both compounds, the large dispersion near the top of the valence band is realized by admixed states
of Cu 3d and S 3p or Se 4p orbitals,...
Thin films of the p-type semiconductor, barium copper sulfide fluoride (BaCuSF) were deposited using pulsed laser deposition. Similar p-type conductivity in Cu2O is caused by copper vacancies. Addition of copper dopant is proposed as a method for filling the copper vacancies in BaCuSF. The films are characterized to determine quality...
The subject of this PhD thesis is part of a research domain of great present interest in new semiconductor materials for photovoltaic and thermoelectric applications. This domain contains the elaboration and the study of both Cu-based chalcogenides bulk and thin-film samples, driven by materials design principles.
One of the most...
This dissertation outlines two approaches for improving the efficiency and reducing the cost of photovoltaic energy generation. First, the structures of known binary copper and iron compounds are used to choose the promising compositions Fe₂XS₄ (X = Si, Ge), Cu₃TaQ₄ (Q = Se, Te), and BaCuQ'F (Q' = S, Se,...