Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells
We present a theoretical investigation of copper complexes with potential applications as sensitizers for solar cells. The density functional theory (DFT) and time-dependent DFT were utilized, using the M06 hybrid meta-GGA functional with the LANL2DZ (D95V on first row) and DZVP basis sets. This lev...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Wiley
2013-01-01
|
| Series: | International Journal of Photoenergy |
| Online Access: | http://dx.doi.org/10.1155/2013/613064 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1832558736583950336 |
|---|---|
| author | Jesus Baldenebro-Lopez Norma Flores-Holguin Jose Castorena-Gonzalez Jorge Almaral-Sanchez Daniel Glossman-Mitnik |
| author_facet | Jesus Baldenebro-Lopez Norma Flores-Holguin Jose Castorena-Gonzalez Jorge Almaral-Sanchez Daniel Glossman-Mitnik |
| author_sort | Jesus Baldenebro-Lopez |
| collection | DOAJ |
| description | We present a theoretical investigation of copper complexes with potential applications as sensitizers for solar cells. The density functional theory (DFT) and time-dependent DFT were utilized, using the M06 hybrid meta-GGA functional with the LANL2DZ (D95V on first row) and DZVP basis sets. This level of calculation was used to find the optimized molecular structure, the absorption spectra, the molecular orbitals energies, and the chemical reactivity parameters that arise from conceptual DFT. Solvent effects have been taken into account by an implicit approach, namely, the polarizable continuum model (PCM), using the nonequilibrium version of the IEF-PCM model. |
| format | Article |
| id | doaj-art-82e8dccc4df541f8880092a1aba5028d |
| institution | Kabale University |
| issn | 1110-662X 1687-529X |
| language | English |
| publishDate | 2013-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Photoenergy |
| spelling | doaj-art-82e8dccc4df541f8880092a1aba5028d2025-02-03T01:31:38ZengWileyInternational Journal of Photoenergy1110-662X1687-529X2013-01-01201310.1155/2013/613064613064Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar CellsJesus Baldenebro-Lopez0Norma Flores-Holguin1Jose Castorena-Gonzalez2Jorge Almaral-Sanchez3Daniel Glossman-Mitnik4NANOCOSMOS Virtual Lab, Centro de Investigación en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, 31190 Chihuahua, CHIH, MexicoNANOCOSMOS Virtual Lab, Centro de Investigación en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, 31190 Chihuahua, CHIH, MexicoFacultad de Ingeniería Mochis, Universidad Autónoma de Sinaloa, Prol. Ángel Flores y Fuente de Poseidón, S.N., 81223 Los Mochis, SIN, MexicoFacultad de Ingeniería Mochis, Universidad Autónoma de Sinaloa, Prol. Ángel Flores y Fuente de Poseidón, S.N., 81223 Los Mochis, SIN, MexicoNANOCOSMOS Virtual Lab, Centro de Investigación en Materiales Avanzados, S.C., Miguel de Cervantes 120, Complejo Industrial Chihuahua, 31190 Chihuahua, CHIH, MexicoWe present a theoretical investigation of copper complexes with potential applications as sensitizers for solar cells. The density functional theory (DFT) and time-dependent DFT were utilized, using the M06 hybrid meta-GGA functional with the LANL2DZ (D95V on first row) and DZVP basis sets. This level of calculation was used to find the optimized molecular structure, the absorption spectra, the molecular orbitals energies, and the chemical reactivity parameters that arise from conceptual DFT. Solvent effects have been taken into account by an implicit approach, namely, the polarizable continuum model (PCM), using the nonequilibrium version of the IEF-PCM model.http://dx.doi.org/10.1155/2013/613064 |
| spellingShingle | Jesus Baldenebro-Lopez Norma Flores-Holguin Jose Castorena-Gonzalez Jorge Almaral-Sanchez Daniel Glossman-Mitnik Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells International Journal of Photoenergy |
| title | Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells |
| title_full | Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells |
| title_fullStr | Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells |
| title_full_unstemmed | Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells |
| title_short | Theoretical Study of Copper Complexes: Molecular Structure, Properties, and Its Application to Solar Cells |
| title_sort | theoretical study of copper complexes molecular structure properties and its application to solar cells |
| url | http://dx.doi.org/10.1155/2013/613064 |
| work_keys_str_mv | AT jesusbaldenebrolopez theoreticalstudyofcoppercomplexesmolecularstructurepropertiesanditsapplicationtosolarcells AT normafloresholguin theoreticalstudyofcoppercomplexesmolecularstructurepropertiesanditsapplicationtosolarcells AT josecastorenagonzalez theoreticalstudyofcoppercomplexesmolecularstructurepropertiesanditsapplicationtosolarcells AT jorgealmaralsanchez theoreticalstudyofcoppercomplexesmolecularstructurepropertiesanditsapplicationtosolarcells AT danielglossmanmitnik theoreticalstudyofcoppercomplexesmolecularstructurepropertiesanditsapplicationtosolarcells |