On the quest for solar energy harvesters and nonlinear optics: a DFT exploration of A-D-D-A framework with varying sp2 hybridization

IF 2.2 4区 工程技术 Q3 ENGINEERING, ELECTRICAL & ELECTRONIC
Cihat Güleryüz, Muhammad M. U. Rehman, Abrar U. Hassan, Zainab A. Abass, Ayesha Mohyuddin, Muddassar Zafar, Mohammed T. Alotaibi
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引用次数: 0

Abstract

In response to address the constraints of fullerene analogues, scientists are constantly working on developing low-cost fullerene-free functionalization for nanoscale organic photovoltaics. During the present study, the computational design and analysis of 14 new non-fullerene dyes (IDIC-O-1 to IDIC-O-14) centered on indacenodithiophene (IDIC) core are proposed with sp2-hybridized nitrogen at varying positions. Regarding their UV–visible assessment, several long-range and range-separated functionals like B3LYP, CAM-B3LYP, ωB97XD, and APFD using the 6-311G + (d,p) basis set have been employed to identify their optimal level of density functional theory (DFT) with an impressive correlation at the CAM-B3LYP level. Their global hardness (η) and global electrophilicity (ω) natures show their persistent nature. The energy gaps (Egaps) are lesser than IDIC and IDIC-O to imply an easier electronic transition. When contrasted to the IDIC-O, the findings indicate that its broad absorption spectrum had a redshift. The efficient HOMO → LUMO-based CT was investigated, and an open-circuit voltage (Voc) study is done on HOMOIDIC → LUMOAcceptor. All dyes have their Voc values lower than reference (IDIC-O) except IDIC-O-11 with a positive value. These lower reorganization energies (RE) for holes and electrons indicate a greater charge transfer (CT). When contrasted to the IDIC-O, the newly designed dyes have better characteristics for solar cell performance.

Graphical abstract

对太阳能收集器和非线性光学的探索:具有不同sp2杂化的a - d - d - a框架的DFT探索
为了解决富勒烯类似物的限制,科学家们一直致力于开发低成本的无富勒烯功能化纳米级有机光伏电池。在本研究中,提出了以吲哚二噻吩(IDIC)为中心,在不同位置有sp2杂化氮的14种新型非富勒烯染料(IDIC- o -1 ~ IDIC- o -14)的计算设计和分析。关于它们的紫外可见性评估,使用6-311G + (d,p)基集,采用B3LYP、CAM-B3LYP、ωB97XD和APFD等几个远程和距离分离泛函来确定它们的密度泛函理论(DFT)的最佳水平,并在CAM-B3LYP水平上具有令人印象深刻的相关性。它们的整体硬度(η)和整体亲电性(ω)表明了它们的持久性。能隙(Egaps)小于IDIC和IDIC- o,意味着更容易发生电子跃迁。与dic - o相比,研究结果表明它的宽吸收光谱有红移。研究了基于HOMO→lumo的高效CT,并对HOMOIDIC→lumo受体的开路电压(Voc)进行了研究。所有染料的Voc值均低于参考值(IDIC-O),但IDIC-O-11为正值。空穴和电子较低的重组能(RE)表明较大的电荷转移(CT)。与dic - o相比,新设计的染料具有更好的太阳能电池性能。图形抽象
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来源期刊
Journal of Computational Electronics
Journal of Computational Electronics ENGINEERING, ELECTRICAL & ELECTRONIC-PHYSICS, APPLIED
CiteScore
4.50
自引率
4.80%
发文量
142
审稿时长
>12 weeks
期刊介绍: he Journal of Computational Electronics brings together research on all aspects of modeling and simulation of modern electronics. This includes optical, electronic, mechanical, and quantum mechanical aspects, as well as research on the underlying mathematical algorithms and computational details. The related areas of energy conversion/storage and of molecular and biological systems, in which the thrust is on the charge transport, electronic, mechanical, and optical properties, are also covered. In particular, we encourage manuscripts dealing with device simulation; with optical and optoelectronic systems and photonics; with energy storage (e.g. batteries, fuel cells) and harvesting (e.g. photovoltaic), with simulation of circuits, VLSI layout, logic and architecture (based on, for example, CMOS devices, quantum-cellular automata, QBITs, or single-electron transistors); with electromagnetic simulations (such as microwave electronics and components); or with molecular and biological systems. However, in all these cases, the submitted manuscripts should explicitly address the electronic properties of the relevant systems, materials, or devices and/or present novel contributions to the physical models, computational strategies, or numerical algorithms.
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