Computational study of linear carbon chain based organic dyes for dye sensitized solar cells

Abstract

Photophysical properties of a new family of LCC-based dyes for applications in DSSC are predicted. Superior properties are shown by compounds with pyrrole ring as donor group, PY-3N is expected to be a promising candidate for applications.

Predicting the dye-sensitized solar cell performance of novel linear carbon chain-based dyes: insights from DFT simulations

“…Moreover, insertion of LCC linkers produced substantial effects on the absorption spectra, influencing both the visible and UV regions, and electrochemical properties. 62 Building upon these prior results, the present study delves deeper into the investigation of the photovoltaic properties of the most promising derivatives, specifically PY-4N and PY-3N , by means of density functional theory (DFT) calculations. In greater detail, we examine the interaction of these dyes with a TiO 2 anatase (101) supercell, which consists of a total of 384 atoms.…”

“…As previously demonstrated, the CAM-B3LYP functional yielded results that exhibited good agreement with the experimental data for similar compounds. 62,87,88 It is worth noting that the molecules investigated in this paper are not currently available experimentally, and, as a result, there are no experimental data available for comparison. To account for the solvation effect, the solvated model based on density (SMD) was utilized.…”

“…61 In a previous computational study, our research focused on examining the photophysical properties of a novel class of organic dyes based on linear carbon chain (LCC) linkers, aiming to explore their potential application in DSSCs. 62 This focus on LCCs stems from their known attributes of high electrical conduction and very unusual optoelectronic behavior. [63][64][65][66][67][68] Our findings revealed that introduction of a 2-amino pyrrole unit as the donor moiety enhances molecular planarity compared to thiophene derivatives.…”

Charge transfer properties of novel linear carbon chain-based dyes

“…We thoroughly assessed the optoelectronic characteristics of these dyes and evaluated their potential performance in DSSC applications. 51,52 In this study, we investigate the charge transfer efficiency of 2-amine pyrrole, hereafter referred as D1, in combination with three different electron-acceptor groups, as illustrated in Scheme 1. As discussed above, two of these electron-acceptor groups are widely employed in DSSCs, the BTD derivative, referred to as A2, and the cyanoacrilic group, referred to as A3.…”

Nano-Hybrid Ag@LCCs Systems with Potential Wound-Healing Properties

“…Therefore, the synthetic linear carbon chains (LCCs) interacting with Ag NPs could show the same properties since they form a shell around NPs [ 10 ]. However, even though exceptional properties have been theoretically predicted for LCCs [ 30 , 31 , 32 ], their highly reactive sp electronic configuration causes critical stability issues [ 33 ], limiting their real use, as also recently confirmed by Kim et al, who used Au NPs to improve the system stability [ 34 ]. Among the approaches developed to prevent linear chains’ fast degradation, the pulsed laser ablation (PLAL) technique has gained great favor [ 10 ], since it allows the synthesis of both metal and LCC colloids in a single, clean, and green approach [ 35 , 36 ].…”