Light-harvesting efficiency of a (6,5) carbon nanotube functionalized with a free-base tetraphenylporphyrin: Density functional theory calculations

2013 ◽  
Vol 113 (17) ◽  
pp. 174305 ◽  
Author(s):  
J. D. Correa ◽  
W. Orellana
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Light Harvesting ◽  
Density Functional Theory Calculations ◽  
Free Base ◽  
Functional Theory ◽  
Harvesting Efficiency ◽  
Light Harvesting Efficiency

scholarly journals Enhancing the Light Harvesting Efficiency, Open Circuit Voltage And Stability of Molybdenum Doped (Zno)6 Nanocluster in Dye-Sensitized Solar Cells: A DFT Study

2018 ◽  
Vol 34 (5) ◽  
pp. 2292-2304
Author(s):  
S. Dheivamalar ◽  
K. Bansura banu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Open Circuit Voltage ◽  
Dye Sensitized Solar Cells ◽  
Open Circuit ◽  
Functional Theory ◽  
Dye Sensitized ◽  
Harvesting Efficiency ◽  
Light Harvesting Efficiency ◽  
Sensitized Solar Cells

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.

Carbon nanotube functionalization as a route to enhancing the electrical and mechanical properties of Cu–CNT composites

Nanoscale ◽  
2019 ◽  
Vol 11 (1) ◽  
pp. 145-157 ◽  
Author(s):  
Karolina Z. Milowska ◽  
Marek Burda ◽  
Lidia Wolanicka ◽  
Paul D. Bristowe ◽  
Krzysztof K. K. Koziol
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Nitrogen Doping ◽  
Density Functional Theory Calculations ◽  
Electrical Performance ◽  
Functional Theory

Density functional theory calculations supported by sonication experiments show that nitrogen doping of CNTs can effectively improve adhesion between them and the Cu matrix, and hence the mechanical properties and most importantly the electrical performance of the composite.

Synthesis and spectroelectrochemical investigation of two tetraarylporphyrins

2011 ◽  
Vol 89 (2) ◽  
pp. 214-220 ◽  
Author(s):  
Robin A. Krüger ◽  
Andrea S. Terpstra ◽  
Todd C. Sutherland
Keyword(s):  
Density Functional Theory ◽  
Cyclic Voltammetry ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Free Base ◽  
Expected Number ◽  
Functional Theory ◽  
Transfer Rates ◽  
Oxidized Products ◽  
Stokes Shifts

A free-base tetraarylporphyrin was synthesized by the [2+2] macrocyclization of a dipyrromethane derivative with 3,4,5-tris(dodecyloxy)benzaldehyde in 61% yield. The free-base porphyrin was metallated with zinc acetate in 94% conversion. The free-base and metallated porphyrins show typical intense Soret bands at 426 and 425 nm, respectively, along with the expected number and intensity of Q-bands. Both porphyrins are also fluorescent and display small Stokes shifts between 13 and 18 nm. Cyclic voltammetry established that each porphyrin underwent two reversible one-electron oxidations at 492 and 725 mV (vs Fc/Fc+ (ferrocene reference)) for the free-base porphyrin and at 329 and 589 mV (vs Fc/Fc+) for the Zn-metalloporphyrin. Electron-transfer rates were also determined to fall between 1.2 × 10−3 and 2.4 × 10−3 cm s–1. In addition, spectroelectrochemistry and density functional theory calculations of the oxidized products were carried out to confirm the macrocyclic ring oxidations.

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