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DFT, NBO and TD-DFT investigations for 1,2,4-triazine derivatives.
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In this manuscript, we report four series for 1,2,4-triazine derivatives
as dye-sensitized solar cells (DSSCs). Density functional theory (DFT)
methods via utilizing Becke’s three-parameter functional and
LeeeYangeParr functional (B3LYP) level with 6-31G (d, p) basis set to
investigate their modeling molecular structures. Optimized molecular
structures for studied molecular structures are obtained using
DFT/B3LYP/6-31G (d, p) method. In addition to, the time-dependant
density functional theory (TD-DFT) is used to study the optoelectronic
properties and absorption spectra using DFT/CAM-B3LYP/ 6-31G ++ (d, p)
level in the Gaussian 09 program. The highest occupied molecular orbital
(HOMO), lowest unoccupied molecular orbital (LUMO), energy gap (Eg),
light harvest efficiency (LHE) and open-circuit voltage (Voc) of the
studied molecular structures are calculated and illustrated. These
properties indicating that these molecular modeling structures as good
candidates for utilize in organic DSSCs.
Title: DFT, NBO and TD-DFT investigations for 1,2,4-triazine derivatives.
Description:
In this manuscript, we report four series for 1,2,4-triazine derivatives
as dye-sensitized solar cells (DSSCs).
Density functional theory (DFT)
methods via utilizing Becke’s three-parameter functional and
LeeeYangeParr functional (B3LYP) level with 6-31G (d, p) basis set to
investigate their modeling molecular structures.
Optimized molecular
structures for studied molecular structures are obtained using
DFT/B3LYP/6-31G (d, p) method.
In addition to, the time-dependant
density functional theory (TD-DFT) is used to study the optoelectronic
properties and absorption spectra using DFT/CAM-B3LYP/ 6-31G ++ (d, p)
level in the Gaussian 09 program.
The highest occupied molecular orbital
(HOMO), lowest unoccupied molecular orbital (LUMO), energy gap (Eg),
light harvest efficiency (LHE) and open-circuit voltage (Voc) of the
studied molecular structures are calculated and illustrated.
These
properties indicating that these molecular modeling structures as good
candidates for utilize in organic DSSCs.
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