Absorption Spectra And Electron Injection Study Of The Donor Bridge Acceptor Sensitizers By Long Range Corrected Functional

AHMAD IRFAN

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Journal: IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE) 2014 , Volume 33 , Number 2; Page(s) 11 To 28.

Paper: Absorption Spectra And Electron Injection Study Of The Donor Bridge Acceptor Sensitizers By Long Range Corrected Functional



Author(s): Ahmad Irfan*

* DEPARTMENT OF CHEMISTRY, FACULTY OF SCIENCE, KING KHALID UNIVERSITY, ABHA 61413, SAUDI ARABIA

Abstract: Ground state geometries have been computed using Density Functional Theory (DFT) at B3LYP/6-31G (d, p) level of theory. The excitation energies and spectroscopic parameters have been computed using Long range Corrected (LC) hybrid functional by Time Dependent Density Functional Theory (TDDFT) with LC-BLYP level of theory. The Polarizable Continuum Model (PCM) has been used for evaluating bulk solvent effects at all stages. The efficient materials have been predicted and electron injection (?Ginject), electron coupling constant (\|VRP\|) and Light Harvesting Efficiency (LHE) has been discussed. By elongating the bridge all these three parameters ?Ginject, \|VRP\| and LHE enhanced which revealed that new designed sensitizers would be efficient.

Keyword(s): DYE-SENSITIZED SOLAR CELLS, ABSORPTION, LIGHT HARVESTING EFFICIENCY, ELECTRONIC COUPLING CONSTANT, ELECTRON INJECTION



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References: Hara K., et al. "A COUMARIN-DERIVATIVE DYE SENSITIZED NANOCRYSTALLINE TIO2 SOLAR CELL HAVING A HIGH SOLAR-ENERGY CONVERSION EFFICIENCY UP TO 5.6%." CHEMICAL COMMUNICATIONS 6.- (2001): 569-570. Wang S.Z., et al. "A HIGH-LIGHT-HARVESTING-EFFICIENCY COUMARIN DYE FOR STABLE DYE-SENSITIZED SOLAR CELLS." ADVANCED MATERIALS 19.- (2007): 1138-1141. Irfan A."HIGHLY EFFICIENT RENEWABLE ENERGY MATERIALS BENZO[2,3-B]THIOPHENE DERIVATIVES: ELECTRONIC AND CHARGE TRANSFER PROPERTIES STUDY." OPTIK-INTERNATIONAL JOURNAL FOR LIGHT AND ELECTRON OPTICS 125.- (2014): 4825-4830. Chen Z.G., et al. "ORGANIC D-PI-A DYES FOR DYE-SENSITIZED SOLAR CELL." CURRENT ORGANIC CHEMISTRY 11.- (2007): 1241-1258. Sayama K., et al. "PHOTOSENSITIZATION OF A POROUS TIO2 ELECTRODE WITH MEROCYANINE DYES CONTAINING A CARBOXYL GROUP AND A LONG ALKYL CHAIN." CHEMICAL COMMUNICATIONS -.- (2000): 1173-1174. Irfan A., et al. "PUSH–PULL EFECT ON THE ELECTRONIC, OPTICAL AND CCHARGE TRANSPORT PROPERTIES OF THE BBENZO[2,3-B] THIOPHENE DERIVATIVES AS EFFICIENT MULTIFUNCTIONAL MATERIALS." COMPUTATIONAL AND THEORETICAL CHEMISTRY 1031.- (2014): 0-0.

Citations: Not Registered.

+ Click to Cite. APA: Copy AHMAD, I. (2014). ABSORPTION SPECTRA AND ELECTRON INJECTION STUDY OF THE DONOR BRIDGE ACCEPTOR SENSITIZERS BY LONG RANGE CORRECTED FUNCTIONAL. IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE), 33(2), 11-28. https://www.sid.ir/en/journal/ViewPaper.aspx?id=410622 Vancouver: Copy AHMAD IRFAN. ABSORPTION SPECTRA AND ELECTRON INJECTION STUDY OF THE DONOR BRIDGE ACCEPTOR SENSITIZERS BY LONG RANGE CORRECTED FUNCTIONAL. IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE). 2014 [cited 2022May27];33(2):11-28. Available from: https://www.sid.ir/en/journal/ViewPaper.aspx?id=410622 IEEE: Copy AHMAD, I., 2014. ABSORPTION SPECTRA AND ELECTRON INJECTION STUDY OF THE DONOR BRIDGE ACCEPTOR SENSITIZERS BY LONG RANGE CORRECTED FUNCTIONAL. IRANIAN JOURNAL OF CHEMISTRY AND CHEMICAL ENGINEERING (IJCCE), [online] 33(2), pp.11-28. Available: https://www.sid.ir/en/journal/ViewPaper.aspx?id=410622.

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Absorption Spectra And Electron Injection Study Of The Donor Bridge Acceptor Sensitizers By Long Range Corrected Functional