TUNING THE ELECTRONIC, PHOTOPHYSICAL AND CHARGE TRANSFER PROPERTIES OF SMALL D-A MOLECULES BASED ON THIENOPYRAZINE-TERTHIENYLS BY CHANGING THE DONOR FRAGMENT: A DFT STUDY
ABSTRACT Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density Functional Theory (DFT) and Time-Dependent Density Func...
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Sociedad Chilena de Química
2017
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oai:scielo:S0717-970720170003036372017-09-08TUNING THE ELECTRONIC, PHOTOPHYSICAL AND CHARGE TRANSFER PROPERTIES OF SMALL D-A MOLECULES BASED ON THIENOPYRAZINE-TERTHIENYLS BY CHANGING THE DONOR FRAGMENT: A DFT STUDYAICHA,YOUSSEF AITBOUZZINE,SI MOHAMEDZAIR,TOURIYABOUACHRINE,MOHAMMEDHAMIDI,MOHAMEDSALGADO-MORÁN,GUILLERMOTAGLE,R. RAMIREZMENDOZA-HUIZAR,LUIS H. Thienopyrazine charge transfer properties donor-acceptor DFT ABSTRACT Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD/DFT) calculations were carried out employing the B3LYP hybrid functional in combination with the 6-31G(d,p) basis set. The results suggests that the addition of electron-donating substituents to the conjugated molecules can diminish their energy gap value, which is beneficial to the photon harvesting. The lowest-lying absorption spectra of compounds substituted with electron donor groups exhibited a red-shift and a high oscillation factor compared with the unsubstituted molecule. Additionally, the ionization potential (IP), electron affinity (EA), reorganization energy (λ) and open-circuit voltage (Voc) of the molecules were evaluated. According to these values, the molecules show good photovoltaic properties, and efficient charge transfer for hole and electron and balanced charges.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.62 n.3 20172017-09-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072017000303637en10.4067/s0717-97072017000303637 |
| institution |
Scielo Chile |
| collection |
Scielo Chile |
| language |
English |
| topic |
Thienopyrazine charge transfer properties donor-acceptor DFT |
| spellingShingle |
Thienopyrazine charge transfer properties donor-acceptor DFT AICHA,YOUSSEF AIT BOUZZINE,SI MOHAMED ZAIR,TOURIYA BOUACHRINE,MOHAMMED HAMIDI,MOHAMED SALGADO-MORÁN,GUILLERMO TAGLE,R. RAMIREZ MENDOZA-HUIZAR,LUIS H. TUNING THE ELECTRONIC, PHOTOPHYSICAL AND CHARGE TRANSFER PROPERTIES OF SMALL D-A MOLECULES BASED ON THIENOPYRAZINE-TERTHIENYLS BY CHANGING THE DONOR FRAGMENT: A DFT STUDY |
| description |
ABSTRACT Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD/DFT) calculations were carried out employing the B3LYP hybrid functional in combination with the 6-31G(d,p) basis set. The results suggests that the addition of electron-donating substituents to the conjugated molecules can diminish their energy gap value, which is beneficial to the photon harvesting. The lowest-lying absorption spectra of compounds substituted with electron donor groups exhibited a red-shift and a high oscillation factor compared with the unsubstituted molecule. Additionally, the ionization potential (IP), electron affinity (EA), reorganization energy (λ) and open-circuit voltage (Voc) of the molecules were evaluated. According to these values, the molecules show good photovoltaic properties, and efficient charge transfer for hole and electron and balanced charges. |
| author |
AICHA,YOUSSEF AIT BOUZZINE,SI MOHAMED ZAIR,TOURIYA BOUACHRINE,MOHAMMED HAMIDI,MOHAMED SALGADO-MORÁN,GUILLERMO TAGLE,R. RAMIREZ MENDOZA-HUIZAR,LUIS H. |
| author_facet |
AICHA,YOUSSEF AIT BOUZZINE,SI MOHAMED ZAIR,TOURIYA BOUACHRINE,MOHAMMED HAMIDI,MOHAMED SALGADO-MORÁN,GUILLERMO TAGLE,R. RAMIREZ MENDOZA-HUIZAR,LUIS H. |
| author_sort |
AICHA,YOUSSEF AIT |
| title |
TUNING THE ELECTRONIC, PHOTOPHYSICAL AND CHARGE TRANSFER PROPERTIES OF SMALL D-A MOLECULES BASED ON THIENOPYRAZINE-TERTHIENYLS BY CHANGING THE DONOR FRAGMENT: A DFT STUDY |
| title_short |
TUNING THE ELECTRONIC, PHOTOPHYSICAL AND CHARGE TRANSFER PROPERTIES OF SMALL D-A MOLECULES BASED ON THIENOPYRAZINE-TERTHIENYLS BY CHANGING THE DONOR FRAGMENT: A DFT STUDY |
| title_full |
TUNING THE ELECTRONIC, PHOTOPHYSICAL AND CHARGE TRANSFER PROPERTIES OF SMALL D-A MOLECULES BASED ON THIENOPYRAZINE-TERTHIENYLS BY CHANGING THE DONOR FRAGMENT: A DFT STUDY |
| title_fullStr |
TUNING THE ELECTRONIC, PHOTOPHYSICAL AND CHARGE TRANSFER PROPERTIES OF SMALL D-A MOLECULES BASED ON THIENOPYRAZINE-TERTHIENYLS BY CHANGING THE DONOR FRAGMENT: A DFT STUDY |
| title_full_unstemmed |
TUNING THE ELECTRONIC, PHOTOPHYSICAL AND CHARGE TRANSFER PROPERTIES OF SMALL D-A MOLECULES BASED ON THIENOPYRAZINE-TERTHIENYLS BY CHANGING THE DONOR FRAGMENT: A DFT STUDY |
| title_sort |
tuning the electronic, photophysical and charge transfer properties of small d-a molecules based on thienopyrazine-terthienyls by changing the donor fragment: a dft study |
| publisher |
Sociedad Chilena de Química |
| publishDate |
2017 |
| url |
http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072017000303637 |
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