The application of TD-DFT to excited states of a family of TPD molecules interesting for optoelectronic use
Por favor, use este identificador para citar o enlazar este ítem:
http://hdl.handle.net/10045/68563
Título: | The application of TD-DFT to excited states of a family of TPD molecules interesting for optoelectronic use |
---|---|
Autor/es: | Hernández-Verdugo, Elisa | Sancho-Garcia, Juan-Carlos | San-Fabián, Emilio |
Grupo/s de investigación o GITE: | Química Cuántica |
Centro, Departamento o Servicio: | Universidad de Alicante. Departamento de Química Física | Universidad de Alicante. Instituto Universitario de Materiales |
Palabras clave: | Optical spectrum | TD-DFT | Optical devices | TPD |
Área/s de conocimiento: | Química Física |
Fecha de publicación: | jul-2017 |
Editor: | Springer Berlin Heidelberg |
Cita bibliográfica: | Theoretical Chemistry Accounts. 2017, 136:77. doi:10.1007/s00214-017-2106-y |
Resumen: | Recent interest in the absorption and photo-luminescence properties of a molecule with an envisioned optoelectronic use, such as TPD (N,N′-diphenyl-N,N′-bis(3-methylphenyl)-(1,1′-biphenyl)-4,4′-diamine), prompted us to apply Density Functional Theory (DFT) and Time-Dependent DFT methods to obtain theoretical results in agreement with experimental findings. Based on these benchmark results, we tackled in a further step the study of a set of molecules derived from the triphenylamine moiety, trying thus to relate their structures with their expected behavior in optical devices. Therefore, we analyzed several key properties for it, like the Stokes shift (important for laser applications), or their absorption and emission spectra which, together with the energies of frontier molecular orbitals, help to determine their optical behavior. |
Patrocinador/es: | Financial support by the Spanish “Ministerio de Economía, Industria y Competitividad, MINECO” (Grants FIS2012-35880 and FIS2015-64222-C2-2-P) and the Universidad de Alicante is gratefully acknowledged. |
URI: | http://hdl.handle.net/10045/68563 |
ISSN: | 1432-881X (Print) | 1432-2234 (Online) |
DOI: | 10.1007/s00214-017-2106-y |
Idioma: | eng |
Tipo: | info:eu-repo/semantics/article |
Derechos: | © Springer-Verlag GmbH Germany 2017 |
Revisión científica: | si |
Versión del editor: | http://dx.doi.org/10.1007/s00214-017-2106-y |
Aparece en las colecciones: | INV - QC - Artículos de Revistas |
Archivos en este ítem:
Archivo | Descripción | Tamaño | Formato | |
---|---|---|---|---|
2017_Hernandez_etal_TheorChemAcc_final.pdf | Versión final (acceso restringido) | 1,21 MB | Adobe PDF | Abrir Solicitar una copia |
2017_Hernandez_etal_TheorChemAcc_revised.pdf | Versión revisada (acceso abierto) | 2,66 MB | Adobe PDF | Abrir Vista previa |
Todos los documentos en RUA están protegidos por derechos de autor. Algunos derechos reservados.