Paper Title:
Application of Long-Range-Corrected Density Functional in Zinc Porphyrin for Dye-Sensitized Solar Cells
  Abstract

In this work, we applied quantum chemical techniques (DFT and TD-DFT) to assess which level of theory is appropriate for calculating the ground- and excited-state structures of ZnP. The result of geometrical optimization of ZnP demonstrates that wB97XD can be an excellent method giving similar results with the experiment. However for TD-DFT calculations, TD-LC-wPBE/6-31G* was needed to replicate the optical transitions in toluene solution.

  Info
Periodical
Chapter
Chapter 1: Material Engineering and its Application
Edited by
Helen Zhang and David Jin
Pages
120-124
DOI
10.4028/www.scientific.net/AMR.322.120
Citation
Y. D. Zhao, Y. Liao, "Application of Long-Range-Corrected Density Functional in Zinc Porphyrin for Dye-Sensitized Solar Cells", Advanced Materials Research, Vol. 322, pp. 120-124, 2011
Online since
August 2011
Authors
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Rui Ting Xue, Shou Gang Chen, Guan Hui Gao, Yan Sheng Yin
Abstract:The complex {1,1’-[ o-phenylenebis (nitrilomethylidyne) ] di-2-naphtholato} copper(II) was optimized by the DFT method at B3LYP/LANL2DZ...
2207
Authors: Yuan Ru Guo, Qing Jiang Pan
Optical/Electronic/Magnetic Materials
Abstract:A series of rhodium-based complexes were explored theoretically to understand their application in optical materials and potential...
2288
Authors: Mohamed Larbi Medjroubi, Ouarda Brihi, Noudjoud Hamdouni, Ali Boudjada, Jean Meinnel
Chapter II: Characterizations Techniques and Properties
Abstract:The crystal structure of Dibromonitrotoluen (DBNT) obtained at the ambient temperature 293k from the X-ray diffraction crystallizes in the...
209
Authors: Fan Yang, Bo Wei Chen
Chapter 3: Modeling, Analysis and Simulation
Abstract:The substitution of carbazole with alkyl chains on the bay regions led to excellent semiconductor carbazole derivatives. In the present...
955
Authors: Zhong Quan Wan, Lin Lei Zhou, Chun Yang Jia, Xiao Jun Yao, Yu Shi
Chapter 1: Composite Materials and Technologies
Abstract:Three novel dyes (D1, D2 and D3) containing triphenylamine (TPA) unit as core and bearing different benzimidazole units as secondary...
110