Spectral investigations, inhibition efficiency analysis and a TD-DFT study on tuning the light harvesting efficiency (LHE) of heterocyclic 5-nitro-1,3-benzodioxole as a photosensitizer for dye sensitized solar cells (DSSCs)

RSC Advances ◽  
2016 ◽  
Vol 6 (68) ◽  
pp. 63690-63703 ◽  
Author(s):  
R. Meenakshi

The vibrational wavenumber of 5-nitro-1,3-benzodioxole (NBD) are obtained and the complete assignments are performed on the basis of the total energy distribution (TED) of the vibrational modes.

2018 ◽  
Vol 34 (5) ◽  
pp. 2292-2304
Author(s):  
S. Dheivamalar ◽  
K. Bansura banu

In this study, the electronic and structural properties of drum structured Mo-doped Zn6O6 (MoZn5O6) cluster as the π conjugated bridging in the dye-sensitized solar cells (DSSC) were compared with its pristine form by density functional theory (DFT) calculations under Gaussian 09 Program. The frontier molecular orbital study was explored to determine the charge transport characteristics of donor-acceptor moieties over the entire visible range and the electron injection from the valence band (LUMO) orbital to the conduction band (HOMO) orbital of MoZn5O6. The energy gap (Eg), binding energy (EB), global reactivity descriptors, thermodynamic parameters and the dipole moment were also calculated for MoZn5O6 and compared with Zn6O6. The density of states (DOS) of MoZn5O6 material was investigated to demonstrate the importance of d orbital of Mo atom in hybridization. To examine the charge distribution, Mulliken atomic charge distribution and molecular electrostatic potential (MEP) were analyzed. A spectroscopic study was included for the better perception of the interaction of Mo with Zn6O6 cluster. The increased value of the first-order hyperpolarizability of MoZn5O6 from its pure clustermanifests the MoZn5O6 is a better candidate with the superior nonlinear optical property. The analysis of UV-Vis spectra through the time-dependent density functional theory (TD-DFT) discovers that the MoZn5O6 has larger light harvesting efficiency (LHE) which influences the higher photon to current conversion efficiency. As a result, the valence band (LUMO) of MoZn5O6 is intense than the conduction band (HOMO) of MoZn5O6 making an increase in the open circuit voltage (VOC) and hence it confirms that the MoZn5O6 material can be a used in photovoltaic applications.


RSC Advances ◽  
2015 ◽  
Vol 5 (54) ◽  
pp. 43328-43333 ◽  
Author(s):  
Jingyi Bai ◽  
Rongfang Zhao ◽  
Gui Han ◽  
Zhongcui Li ◽  
Guowang Diao

1D upconversion CeO2:Er, Yb nanofibers, which absorb NIR light and upconvert it to visible light to increase the photocurrent of DSSCs, have been fabricated by an electrospinning method. An enhancement of 14% in the light harvesting efficiency was observed.


2014 ◽  
Vol 521 ◽  
pp. 28-32
Author(s):  
Mi Xu ◽  
Hong Wei Han

Carbon counter electrode based solid-state dye sensitized solar cells (ss-DSCs) have been investigated with the influence of scattering ZrO2 layer. Compared with the traditional noble metal based ss-DSCs, the scattering layer, which lies between the titania working electrode and counter electrode, plays the roles of both insulator to isolate the carbon electrode from the TiO2 working electrode and reflector to enhance the light harvesting efficiency. The particle size of the ZrO2 presents the remarkable effect on the performance of the ss-DSC.


2010 ◽  
Vol 18 (S4) ◽  
pp. A522 ◽  
Author(s):  
Jun Young Lee ◽  
Seungwoo Lee ◽  
Jung-Ki Park ◽  
Yongseok Jun ◽  
Young-Gi Lee ◽  
...  

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