咔唑衍生物作为包晶太阳能电池电荷载体的理论研究

IF 3.6 4区 工程技术 Q3 ENERGY & FUELS Energy technology Pub Date : 2024-09-18 DOI:10.1002/ente.202400918
Samrudhi B. M., Abdennacer Idrissi, Said Bouzakraoui, Manoj V. Mane, Deepak Devadiga, Ahipa T. N.
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引用次数: 0

摘要

本研究探讨了咔唑基有机分子在耐用型过氧化物太阳能电池中用作传输层的问题,重点关注它们的光电和电荷转移特性。研究通过密度泛函理论(DFT)计算系统分析了 13 种咔唑衍生物,以了解它们的结构和光电特性。研究了咔唑 3,6- 和 2,7- 位上的溴基、苯基、噻吩基和吡啶基等取代基。苯基和噻吩基取代降低了最高占位分子轨道(HOMO)能级,而溴基和吡啶基则提高了它们的能级,使 HOMO 能量从 -5.45 到 -6.03 eV。这些能量与透辉石材料价带非常吻合,吸光度主要低于 400 纳米,与透辉石的吸收相辅相成。这些化合物显示出很高的光收集效率(LHEs)(0.22 至 0.94),并改善了辐射寿命。理论研究发现,大多数化合物都是有效的 p 型空穴传输材料 (HTM),但 3,6- 和 2,7- 二噻吩咔唑除外,它们因空穴重组能量低而表现出 n 型行为。总之,这项研究强调了计算设计在将咔唑衍生物开发成包晶石太阳能电池电荷载流子前驱体方面的作用。
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Theoretical Investigation on Carbazole Derivatives as Charge Carriers for Perovskite Solar Cell
The study explores carbazole‐based organic molecules as transport layers in durable perovskite solar cells, focusing on their optoelectronic and charge transfer properties. Thirteen carbazole derivatives are systematically analyzed via density functional theory (DFT) calculations to understand their structure and optoelectronic characteristics. Substituents like bromo, phenyl, thiophenyl, and pyridyl at positions 3,6‐ and 2,7‐ of carbazole were studied. Phenyl and thiophenyl substitutions lowered highest occupied molecular orbital (HOMO) energy levels, while bromo and pyridyl increased them, tuning HOMO energies from −5.45 to −6.03 eV. These energies align well with perovskite materials valence bands, with absorbance primarily below 400 nm, complementing perovskite absorption. The compounds showed high light‐harvesting efficiencies (LHEs) (0.22 to 0.94) and improved radiative lifetimes. Theoretical investigations identified most compounds as effective p‐type hole‐transport materials (HTM), except 3,6‐ and 2,7‐dithiophenyl carbazoles, which exhibited n‐type behavior due to low hole reorganization energies. Overall, the study highlights computational design's role in developing carbazole derivatives as promising charge carrier precursors for perovskite solar cells.
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来源期刊
Energy technology
Energy technology ENERGY & FUELS-
CiteScore
7.00
自引率
5.30%
发文量
0
审稿时长
1.3 months
期刊介绍: Energy Technology provides a forum for researchers and engineers from all relevant disciplines concerned with the generation, conversion, storage, and distribution of energy. This new journal shall publish articles covering all technical aspects of energy process engineering from different perspectives, e.g., new concepts of energy generation and conversion; design, operation, control, and optimization of processes for energy generation (e.g., carbon capture) and conversion of energy carriers; improvement of existing processes; combination of single components to systems for energy generation; design of systems for energy storage; production processes of fuels, e.g., hydrogen, electricity, petroleum, biobased fuels; concepts and design of devices for energy distribution.
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Cover Picture Masthead Simulation and Experimental Research on a New Symmetrical Hydraulic Piezoelectric Energy Harvester Theoretical Investigation on Carbazole Derivatives as Charge Carriers for Perovskite Solar Cell Ultrasmall Fe‐Nanoclusters‐Anchored Carbon Polyhedrons Interconnected with Carbon Nanotubes for High‐Performance Zinc‐Air Batteries
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