Quantum chemistry calculations of 3-Phenoxyphthalonitrile dye sensitizer for solar cells

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 77, Issue 1, 2010, Pages 45-50

  Kumar, P Senthil ^a   Vasudevan, K ^a   Prakasam, A ^a   Geetha, M ^a   Anbarasan, P M ^a  

^a PERIYAR UNIVERSITY   (India)

Author keywords

Absorption spectrum; Density functional theory; Dye sensitizer; Electronic structure; Vibrational spectrum

Indexed keywords

ABSORPTION BAND; DFT CALCULATION; DYE SENSITIZER; DYE SENSITIZERS; ELECTRONIC ABSORPTION SPECTRA; EXCITED ENERGIES; HARTREE-FOCK; HYPERPOLARIZABILITIES; INTERFACIAL ELECTRON TRANSFER; ORGANIC DYE; PHENOXY GROUPS; PHOTOINDUCED ELECTRON-TRANSFER PROCESS; POLARIZABILITIES; QUANTUM CHEMISTRY CALCULATIONS; SPECTRAL PROPERTIES; TIME-DEPENDENT DFT; TIO; ULTRAVIOLET-VISIBLE SPECTRA; UV REGION;

ABSORPTION; ABSORPTION SPECTRA; ABSORPTION SPECTROSCOPY; ELECTRIC EXCITATION; ELECTRON MOBILITY; ELECTRON TRANSITIONS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; LIGHT ABSORPTION; VIBRATIONAL SPECTRA;

DENSITY FUNCTIONAL THEORY;

3 PHENOXYPHTHALONITRILE; 3-PHENOXYPHTHALONITRILE; COLORING AGENT; NITRILE; PHOTOSENSITIZING AGENT;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRON; INFRARED SPECTROSCOPY; QUANTUM THEORY; RAMAN SPECTROMETRY; THERMODYNAMICS;

COLORING AGENTS; ELECTRONS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NITRILES; PHOTOSENSITIZING AGENTS; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; SPECTRUM ANALYSIS, RAMAN; THERMODYNAMICS;

EID: 77955305040     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2010.04.021     Document Type: Article

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