title: 2,3′-diamino-4,4′-stilbenedicarboxylic acid sensitizer for dye-sensitized solar cells: quantum chemical investigations.
abstract: The metal-free organic dye sensitizer 2,3′-diamino-4,4′-stilbenedicarboxylic acid has been investigated for the first time for dye-sensitized solar cell applications. Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations (performed using the hybrid functional B3LYP) were carried out to analyze the geometry, electronic structure, polarizability, and hyperpolarizability of 2,3′-diamino-4,4′-stilbenedicarboxylic acid used as a dye sensitizer. A TiO2 cluster was used as a model semiconductor when attempting to determine the conversion efficiency of the selected dye sensitizer. Our TD-DFT calculations demonstrated that the twenty lowest-energy excited states of 2,3′-diamino-4,4′-stilbenedicarboxylic acid are due to photoinduced electron-transfer processes. Moreover, interfacial electron transfer between a TiO2 semiconductor electrode and the dye sensitizer occurs through electron injection from the excited dye to the semiconductor’s conduction band. Results reveal that metal-free 2,3′-diamino-4,4′-stilbenedicarboxylic acid is a simple and efficient sensitizer for dye-sensitized solar cell applications.
authors: Palanivel
authors: P
authors: Senthilkumar
authors: Chandrasekaran
authors: C
authors: Nithya
authors: Ponnusamy Munusamy
authors: PM
authors: Anbarasan
references: J Am Chem Soc. 2008 Jul 23;130(29):9202-3
references: 18582041
references: Phys Rev B Condens Matter. 1988 Jan 15;37(2):785-789
references: 9944570
references: J Am Chem Soc. 2004 Oct 6;126(39):12218-9
references: 15453726
references: Org Lett. 2010 Jan 1;12(1):16-9
references: 20035561
references: J Chem Phys. 2008 Dec 7;129(21):214703
references: 19063571
references: Chem Commun (Camb). 2007 Dec 14;(46):4887-9
references: 18361358
references: Molecules. 2012 Apr 13;17(4):4484-97
references: 22504833
references: Spectrochim Acta A Mol Biomol Spectrosc. 2002 Jan 15;58(2):281-7
references: 11808734
references: J Comput Chem. 2003 Apr 30;24(6):669-81
references: 12666158
references: Chem Commun (Camb). 2013 Jan 21;49(6):582-4
references: 23212142
references: Spectrochim Acta A Mol Biomol Spectrosc. 2006 Mar 1;63(3):524-31
references: 16154801
references: J Am Chem Soc. 2001 Feb 28;123(8):1613-24
references: 11456760
references: Org Lett. 2010 Jan 1;12(1):12-5
references: 19961163
references: J Phys Chem A. 2007 Nov 15;111(45):11683-700
references: 17948971
references: J Am Chem Soc. 2005 Dec 7;127(48):16835-47
references: 16316230
references: Annu Rev Phys Chem. 2005;56:119-56
references: 15796698
references: Chem Commun (Camb). 2005 Aug 28;(32):4098-100
references: 16091812