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Title: Ground and excited state properties of high performance anthocyanidin dyes-sensitized solar cells in the basic solutions

The aglycones of anthocyanidin dyes were previously reported to form carbinol pseudobase, cis-chalcone, and trans-chalcone due to the basic levels. The further investigations of ground and excited state properties of the dyes were characterized using density functional theory with PCM(UFF)/B3LYP/6-31+G(d,p) level in the basic solutions. However, to the best of our knowledge, the theoretical investigation of their potential photosensitizers has never been reported before. In this paper, the theoretical photovoltaic properties sensitized by dyes have been successfully investigated including the electron injections, the ground and excited state oxidation potentials, the estimated open circuit voltages, and the light harvesting efficiencies. The results prove that the electronic properties represented by dyes’ LUMO-HOMO levels will affect to the photovoltaic performances. Cis-chalcone dye is the best anthocyanidin aglycone dye with the electron injection spontaneity of −1.208 eV, the theoretical open circuit voltage of 1.781 V, and light harvesting efficiency of 56.55% due to the best HOMO-LUMO levels. Moreover, the ethanol solvent slightly contributes to the better cell performance than the water solvent dye because of the better oxidation potential stabilization in the ground state as well as in the excited state. These results are in good agreement with the known experimental report that the aglyconesmore » of anthocyanidin dyes in basic solvent are the high potential photosensitizers for dye-sensitized solar cell.« less
Authors:
 [1] ;  [2] ;  [2] ; ;  [1] ;  [3]
  1. Advanced Functional Material Laboratory, Engineering Physics, Institut Teknologi Bandung (Indonesia)
  2. (Indonesia)
  3. Computational Material Design and Quantum Engineering Laboratory, Engineering Physics, Institut Teknologi Bandung (Indonesia)
Publication Date:
OSTI Identifier:
22488953
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1677; Journal Issue: 1; Conference: 5. international conference on mathematics and natural sciences, Bandung (Indonesia), 2-3 Nov 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; DENSITY FUNCTIONAL METHOD; DYES; ELECTRIC POTENTIAL; ELECTRON BEAM INJECTION; ETHANOL; EV RANGE; EXCITED STATES; GROUND STATES; METHANOL; OXIDATION; PHOTOVOLTAIC EFFECT; SOLAR CELLS; SOLUTIONS; SOLVENTS; STABILIZATION; VISIBLE RADIATION