Doping and phase transitions processes on semiconductors and vibrational properties in complex glasses: A theoretical and experimental investigation

dc.contributor
Universitat Jaume I. Escola de Doctorat
dc.contributor.author
de Oliveira Gomes, Eduardo
dc.date.accessioned
2022-01-07T10:18:28Z
dc.date.available
2022-12-22T23:45:45Z
dc.date.issued
2021-12-22
dc.identifier.uri
http://hdl.handle.net/10803/673044
dc.description
Compendi d'articles, Doctorat internacional
dc.description.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, 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.
dc.format.extent
224 p.
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Universitat Jaume I
dc.rights.license
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/
dc.rights.uri
http://creativecommons.org/licenses/by-nc/4.0
*
dc.source
TDX (Tesis Doctorals en Xarxa)
dc.subject
Experiment-theory
dc.subject
Semiconductors
dc.subject
Glasses
dc.subject
Solid solutions
dc.subject.other
Ciències naturals, químiques, físiques i matemàtiques
dc.title
Doping and phase transitions processes on semiconductors and vibrational properties in complex glasses: A theoretical and experimental investigation
dc.type
info:eu-repo/semantics/doctoralThesis
dc.type
info:eu-repo/semantics/publishedVersion
dc.subject.udc
54
dc.contributor.director
Andrés Bort, Juan
dc.contributor.director
Gracia Edo, Lourdes
dc.rights.accessLevel
info:eu-repo/semantics/openAccess
dc.identifier.doi
http://dx.doi.org/10.6035/14114.2021.779432
dc.description.degree
Programa de Doctorat en Química Teòrica i Modelització Computacional


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