Synergistic charge-transfer dynamics of novel benzothiadiazole-based donor materials for higher power conversion efficiency: From structural engineering to efficiency assessment in non-fullerene organic solar cells

IF 3.2 4区 化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Journal of the Indian Chemical Society Pub Date : 2024-10-09 DOI:10.1016/j.jics.2024.101418
Afsa Farooq , Muhammad Usman Khan , Muhammad Usman Alvi , Abrar Ul Hassan , Khalid Abdullah Alrashidi
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Abstract

In the realm of organic solar cell technology, current research is dedicated to enhancing the photovoltaic properties of donor-π-acceptor (D-π-A) materials to achieve higher power conversion efficiencies (PCE). This optimization focuses particularly on fine-tuning the conduction band and electrolytic characteristics to maximize performance. Addressing the growing demand for novel materials with enhanced optoelectronic properties in organic photovoltaic research, our proposed compound BT05, one of nine new benzothiadiazole-based D-π-A donor molecules (BT01-BT09), exhibits a power conversion efficiency (PCE) of 25 %, surpassing the 18 % PCE of the reference compound BTD-OMe. TD-DFT and DFT simulations illuminate how donor modifications enhance the photovoltaic characteristics of the proposed molecules. Higher open-circuit voltage (VOC) of 1.74–2.26 V, increase in binding energy (∼1.997), λmax (470–476 nm), reduction in energy gap (4.25–4.65 eV), also validates the PCE results and confirm the usefulness of designed molecules (BT01-BT09). Moreover, DHOMO and ALUMO, TDM, reorganization energy λe (0.0124–0.0134) and λh (0.0094–0.0098), and NPA results also confirm that BT01-BT09 molecules unlock the organic solar cell's potential and advance sustainable energy solutions through innovative technology. Among all developed compounds, BT05 displays higher VOC (2.26 V), 87 % fill-factor, and 25 % PCE; hence, it is recommended in future solar cell applications.

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基于苯并噻二唑的新型供体材料的协同电荷转移动力学可提高功率转换效率:从结构工程到非富勒烯有机太阳能电池的效率评估
在有机太阳能电池技术领域,目前的研究致力于提高供体-π-受体(D-π-A)材料的光伏特性,以实现更高的功率转换效率(PCE)。这种优化尤其侧重于微调导带和电解特性,以最大限度地提高性能。为了满足有机光伏研究领域对具有增强光电特性的新型材料日益增长的需求,我们提出的化合物 BT05 是九种新的苯并噻二唑基 D-π-A 给体分子(BT01-BT09)之一,其功率转换效率(PCE)达到 25%,超过了参考化合物 BTD-OMe 的 18%。TD-DFT 和 DFT 模拟揭示了供体修饰如何增强拟议分子的光伏特性。更高的开路电压(VOC)(1.74-2.26 V)、结合能的增加(∼1.997)、λmax(470-476 nm)、能隙的减小(4.25-4.65 eV)也验证了 PCE 的结果,并证实了所设计分子 (BT01-BT09) 的实用性。此外,DHOMO 和 ALUMO、TDM、重组能 λe (0.0124-0.0134)和 λh(0.0094-0.0098)以及 NPA 结果也证实了 BT01-BT09 分子释放了有机太阳能电池的潜力,并通过创新技术推进了可持续能源解决方案。在所有已开发的化合物中,BT05 显示出更高的 VOC(2.26 V)、87 % 的填充因子和 25 % 的 PCE;因此,建议将其用于未来的太阳能电池应用中。
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来源期刊
CiteScore
3.50
自引率
7.70%
发文量
492
审稿时长
3-8 weeks
期刊介绍: The Journal of the Indian Chemical Society publishes original, fundamental, theorical, experimental research work of highest quality in all areas of chemistry, biochemistry, medicinal chemistry, electrochemistry, agrochemistry, chemical engineering and technology, food chemistry, environmental chemistry, etc.
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