基于三氮卓昔烯空穴传输层的Sb2(S,Se)3太阳能电池模型研究

IF 2.9 4区工程技术 Q1 MULTIDISCIPLINARY SCIENCES

Advanced Theory and Simulations Pub Date : 2025-06-09 DOI:10.1002/adts.202500487

Valentina Sneha George, Aruna‐Devi Rasu Chettiar, Saravanan Rajendran, Hichem Bencherif, P. Sasikumar, Latha Marasamy

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引用次数: 0

摘要

Sb2(S,Se)3是一种很有前途的薄膜太阳能吸收体，具有可调的带隙（1.3-1.7 eV）和丰富的稀土成分，但其在FTO/CdS/Sb2(S,Se)3/Spiro‐OMeTAD/Au中的最大效率（10.75%）仍然低于Shockley‐Queisser极限。此外，Spiro‐OMeTAD作为html的高成本限制了商业化。本文首次在Sb2(S,Se)3太阳能电池中引入了具有成本效益的基于三氮祖昔烯的HTLs (CI‐B2, CI‐B3, TAT‐H, TAT‐TY1, TAT‐TY2)，并利用SCAPS‐1D优化了器件性能。在复制实验效率的基础上，优化HTL、ETL和吸收剂参数，得到VOC（≈1 V）、JSC （30 mA cm−2）和FF（72-74%）。总体而言，Spiro‐OMeTAD、CI‐B2、CI‐B3、TAT‐H、TAT‐TY1和TAT‐TY2的效率分别达到22.97%、23.09%、22.47%、21.08%、23.24%和23.11%，这是由于降低了VOC损失（≈0.4 V）、增强了QE （>70%）、减少了重组（3 × 1018 cm−3s−1）和更强的电场，使得基于三氮杂环烯的HTLs成为Spiro‐OMeTAD的成本效益替代品，显著提高了Sb2(S,Se)3太阳能电池的性能。

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Modelling Insights of Sb2(S,Se)3 Solar Cells Using Triazatruxene Hole Transport Layers

Sb2(S,Se)3 is a promising thin‐film solar absorber with a tunable bandgap (1.3–1.7 eV) and earth‐abundant composition, yet its maximum reported efficiency (10.75%) in FTO/CdS/Sb2(S,Se)3/Spiro‐OMeTAD/Au remains below the Shockley‐Queisser limit. Moreover, the high cost of Spiro‐OMeTAD as an HTL limits commercialization. Herein cost‐effective triazatruxene‐based HTLs (CI‐B2, CI‐B3, TAT‐H, TAT‐TY1, TAT‐TY2) are introduced for the first time in Sb2(S,Se)3 solar cells and optimize device performance using SCAPS‐1D. After replicating the experimental efficiency, optimization of HTL, ETL, and absorber parameters results in VOC (≈1 V), JSC >30 mA cm−2), and FF (72–74%). Overall, efficiencies of 22.97%, 23.09%, 22.47%, 21.08%, 23.24%, and 23.11% are achieved for Spiro‐OMeTAD, CI‐B2, CI‐B3, TAT‐H, TAT‐TY1, and TAT‐TY2, respectively, owing to the reduced VOC loss (≈0.4 V), enhanced QE (>70%), reduced recombination (by a factor of 3 × 1018 cm−3s−1), and stronger electric fields, positioning triazatruxene‐based HTLs as a cost‐effective alternative to Spiro‐OMeTAD, significantly boosting Sb2(S,Se)3 solar cell performance.

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来源期刊

Advanced Theory and Simulations Multidisciplinary-Multidisciplinary

CiteScore

5.50

自引率

3.00%

发文量

221

期刊介绍： Advanced Theory and Simulations is an interdisciplinary, international, English-language journal that publishes high-quality scientific results focusing on the development and application of theoretical methods, modeling and simulation approaches in all natural science and medicine areas, including: materials, chemistry, condensed matter physics engineering, energy life science, biology, medicine atmospheric/environmental science, climate science planetary science, astronomy, cosmology method development, numerical methods, statistics