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Donor-modified anthocyanin dye-sensitized solar cell with TiO2 nanoparticles: Density functional theory investigation
Eka C.P.a,b, Brian Y.a, Suyatmana, Hermawan K.D.a
a Advanced Functional Material Laboratory, Department of Engineering Physics, Faculty of Industrial Technology, Institut Teknologi Bandung, Indonesia
b International Program on Science Education, Faculty of Mathematics and Science Education, Universitas Pendidikan Indonesia, 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]© 2017 Trans Tech Publications, Switzerland.Nowadays, the anthocyanin natural dye has been used as a good photosensitizer for TiO2 solar cells due to its availability as well as its performance. However, the dye still has a problem regarding its narrow absorbance at 550 nm. The aim of study will extend the dye’s absorbance up to NIR spectrum, so that it will increase the TiO2 solar cell performance. The cyanidin-3-glucoside-7- diphenilamine-2′-acrylic acid (CGDA) will be introduced as the new modification of D-π-A functional material in anthocyanin dye. The investigation of the material has been carried out by the density functional theory of TD-DFT/UB3LYP/6-31+G(d,p) level. The findings show that first; the dye absorbance has broadened up to 885 nm due to the reduction of gap energy and the increase of electronic transition probabilities from 84.7% to 96.0%. Second, the molecular orbital analysis shows that both diphenylamine and acrylic acid perform as promising donor and acceptor groups for anthocyanin. Third, CGDA has the light harvesting efficiency of 46.7% surrounding NIR spectrum area. Finally, the NIR anthocyanin dye possessing HOMO of -5.536 eV and LUMO of -2.886 eV fulfills the criteria of both the effective charge transfer from LUMO dye into conduction band TiO2 and the good dye regeneration by the electrolyte redox.[/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]Acrylic acids,Donor and acceptor,Donor modification,Dye regeneration,Effective charge,Electronic transition,Light-harvesting,TiO2 solar cells[/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]Anthocyanin,Density functional theory,Donor modification,Dye-sensitized solar cells,Titanium dioxide[/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/10.4028/www.scientific.net/MSF.889.178[/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]