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A DFT and TDDFT Study of PCM Effect on N3 Dye Absorption in Ethanol Solution
Sundari C.D.D.a,b, Martoprawiro M.A.a, Ivansyah A.L.a
a Inorganic and Physical Chemistry Division, Department of Chemistry, Faculty of Mathematic and Natural Science, Institut Teknologi Bandung, West Java, Bandung, 40132, Indonesia
b Program Studi Pendidikan Kimia, Universitas Islam Negeri Sunan Gunung Djati (UIN SGD), Bandung, West Java, 40614, Indonesia
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© Published under licence by IOP Publishing Ltd.Dye Sensitized Solar Cell (DSSC) is one kind of low-cost third generation solar cell which employed organic or complex dye molecule as photon harvester. [Ru(H2dcbpy)2(SCN)2], known as N3 dye, one of the best sensitizer for DSSC, was the focus of this research. All calculations were carried out with Gaussian03, using B3LYP hybrid functional DFT and TDDFT for ground state geometry optimization and excited states calculations respectively. Basis setused in all calculations was 3-21G∗ for all elements. Polarized Continuum Model was used for modelling the complex in ethanol solution. Combination of 3-21G∗ basis set with PCM in N3 dye calculation achieve the better approach regarding to experimental absorption spectra. The last two maximum absorption peaks dominated by charge transfer excitation are red shifted in ethanol solution with respect to the gas phase. Electronic polarization between complex and solvent caused the structure to relax, permitting a greater charge separation.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Charge separations,Charge-transfer excitations,Electronic polarization,Ethanol solutions,Ground state geometry,Hybrid functional,Polarized continuum models,Third generation[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.1088/1742-6596/812/1/012068[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]