Next Article in Journal
Critical Issues in Modelling Lymph Node Physiology
Next Article in Special Issue
First Principle Modelling of Materials and Processes in Dye-Sensitized Photoanodes for Solar Energy and Solar Fuels
Previous Article in Journal
Application of the Recursive Finite Element Approach on 2D Periodic Structures under Harmonic Vibrations
Previous Article in Special Issue
A Theoretical Study of One- and Two-Photon Activity of D-Luciferin
Article Menu

Export Article

Open AccessArticle
Computation 2017, 5(1), 2; doi:10.3390/computation5010002

Power Conversion Efficiency of Arylamine Organic Dyes for Dye-Sensitized Solar Cells (DSSCs) Explicit to Cobalt Electrolyte: Understanding the Structural Attributes Using a Direct QSPR Approach

1
Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39217, USA
2
Interdisciplinary Center for Nanotoxicity, Department of Civil and Environmental Engineering, Jackson State University, Jackson, MS 39217, USA
*
Author to whom correspondence should be addressed.
Academic Editor: Sergei Manzhos
Received: 22 September 2016 / Revised: 15 December 2016 / Accepted: 16 December 2016 / Published: 23 December 2016
View Full-Text   |   Download PDF [10566 KB, uploaded 23 December 2016]   |  

Abstract

Post silicon solar cell era involves light-absorbing dyes for dye-sensitized solar systems (DSSCs). Therefore, there is great interest in the design of competent organic dyes for DSSCs with high power conversion efficiency (PCE) to bypass some of the disadvantages of silicon-based solar cell technologies, such as high cost, heavy weight, limited silicon resources, and production methods that lead to high environmental pollution. The DSSC has the unique feature of a distance-dependent electron transfer step. This depends on the relative position of the sensitized organic dye in the metal oxide composite system. In the present work, we developed quantitative structure-property relationship (QSPR) models to set up the quantitative relationship between the overall PCE and quantum chemical molecular descriptors. They were calculated from density functional theory (DFT) and time-dependent DFT (TD-DFT) methods as well as from DRAGON software. This allows for understanding the basic electron transfer mechanism along with the structural attributes of arylamine-organic dye sensitizers for the DSSCs explicit to cobalt electrolyte. The identified properties and structural fragments are particularly valuable for guiding time-saving synthetic efforts for development of efficient arylamine organic dyes with improved power conversion efficiency. View Full-Text
Keywords: arylamine; DFT; DSCs; solar cell; TD-DFT; organic dyes; PCE; QSPR arylamine; DFT; DSCs; solar cell; TD-DFT; organic dyes; PCE; QSPR
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Supplementary material

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Kar, S.; Roy, J.K.; Leszczynska, D.; Leszczynski, J. Power Conversion Efficiency of Arylamine Organic Dyes for Dye-Sensitized Solar Cells (DSSCs) Explicit to Cobalt Electrolyte: Understanding the Structural Attributes Using a Direct QSPR Approach. Computation 2017, 5, 2.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Computation EISSN 2079-3197 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top