Doping and phase transitions processes on semiconductors and vibrational properties in complex glasses: A theoretical and experimental investigation
Metadata
Show full item recordcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/29747
comunitat-uji-handle3:10234/162758
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TESISMetadata
Title
Doping and phase transitions processes on semiconductors and vibrational properties in complex glasses: A theoretical and experimental investigationAuthor (s)
Director
Andrés Bort, Juan; Gracia Edo, LourdesDoctoral Studies
Programa de Doctorat en Química Teòrica i Modelització ComputacionalResponsible entity
Universitat Jaume I. Escola de DoctoratDate of defense
2021-12-22Description
Compendi d'articles, Doctorat internacional
Publisher
Universitat Jaume ISubject
Pages
224 p.;Abstract
Bridging the gap between experimental and computational researchers by fostering close collaborations is mandatory for making a breakthrough in the investigation of materials. The combined forces of these two pillars, ... [+]
Bridging the gap between experimental and computational researchers by fostering close collaborations is mandatory for making a breakthrough in the investigation of materials. The combined forces of these two pillars, experiment and in-depth computational analyses are more powerful than ever and capable of quantitative predictions, though care must still be taken in comparing results from theory and experiment. It is the main strength of the present Ph. D, which cover a multidisciplinary field combining physics, chemistry, theoretical and computational chemistry, and materials science pushing the boundaries for find and understand the structure and properties, at atomic level, of two types of materials: glasses (Ba2SiO4, high-BaSiO3, Ba4Si6O16, Ba5Si8O21, Ba6Si10O26, high-BaSi2O5 and low-BaSi2O5) and semiconductors (PbMoO4, In2O3, ZrO2, CaWO4 and SnMoO4/SnWO4). We discuss and present recent advances for understanding, by the use of first-principles quantum-mechanical calculations, at DFT level, their structural, electronic, and optical properties. We also studied the doping processes, the formation of solid solution, and phase transitions induced by pressure, that play key roles in the further development of these materials for optoelectronic and photocatalytic applications. We hope that present results guide the synthesis for the most promising candidates of a particular application. [-]
Rights
L'accés als continguts d'aquesta tesi queda condicionat a l'acceptació de les condicions d'ús establertes per la següent llicència Creative Commons: http://creativecommons.org/licenses/by-nc/4.0/
info:eu-repo/semantics/openAccess
info:eu-repo/semantics/openAccess