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

Abstract

In this paper we employ Density Functional Theory (DFT) simulations to predict the energy conversion efficiency of a novel class of organic dyes based on linear carbon chain (LCC) linker...

Computational exploration of panchromatic dye-sensitized solar cells with broad visible to near-infrared absorption: a density functional theory study

“…When comparing this approach with the conductor-like polarizable continuum model (CPCM) and IEFPCM methods, minimal variations were observed in both UV-vis absorption values and absorption intensities. 34–36 Such consistency has led to the persistent application of this model in investigations. It's important to mention that the molecules studied in this paper are currently not available experimentally, consequently, there are no experimental data for comparison.…”

“…The p-bridge consisted of a linear carbon chain, with cyanoacrylic acid acting as the acceptor (A1) and 2-amine pyrrole as the donor group (D). 34,35 The best calculated performance reached a PCE of 21.29%. Subsequently, we examined the charge transfer efficiency of the 2-amine pyrrole donor group, along with various electron-attracting groups.…”

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.…”