In this work we consider two multiscale applications with tremendous computational complexity at the lower scale. First, we examine a model for charge transport in semicon- ductor structures with heterojunction interfaces. Due to the complex physical phenomena at the interface, the model at the design scale is unable to adequately...
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...
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...
This work explores the synthesis and characterization of the metastable alloys Sn1-xCaxCh (Ch= S, Se) and nitride compounds Zn-W-Mo-N, which have recently been predicted by theorists. Single phase thin films of Sn1-xCaxS are prepared by pulsed laser deposition and radio-frequency magnetron sputtering and of Sn1-xCaxSe are prepared by pulsed laser...
An experimental apparatus is modified to allow measurements of the Seebeck coefficient and resistivity to be taken simultaneously. This apparatus is designed for bulk and thin film samples between temperatures of 10 K and 300 K. The apparatus is constructed such that these simultaneous measurements do not interfere with each...
Copper antimony sulfide (CAS) is a ternary material that is of research interest for thin film photovoltaic applications due to its high absorption coefficient and tunable bandgap. The material is also ideal for sustainable manufacturing due the constituent elements being earth-abundant and less toxic than solar cell absorbers like gallium...
The atomic solid state energy (SSE) scale is introduced as a tool for inorganic materials design. The SSE scale is obtained by assessing an average electron affinity (EA) (for a cation) or an average ionization potential (IP) (for an anion) for each atom using data from compounds having that specific...
BiCuOSe and SnS are layered, moderate band gap (ε[subscript G] ≈ 1 eV) semiconductors that exhibit intrinsic p type conductivity. Doping of BiCuOSe with Ca results in a slight expansion of the lattice and an increase of the hole concentration from 10¹⁸ cm⁻³ to greater than 10²⁰ cm⁻³. The large...
A new approach to the discovery of high absorbing semiconductors for solar cells was taken by working under a set of design principles and taking a systemic methodology. Three transition metal chalcogenides at varying states of development were evaluated within this framework. Iron pyrite (FeS₂) is well known to demonstrate...
Several topics are presented in this dissertation, each of which has applications to solar cells and photodetectors. First, we discuss the growth of Cu10Te4S13, copper tellurium tetrahedrite. This material has interesting optical properties; it has a large joint density of states at the conduction band maximum and valence band minimum,...