Performance assessment and machine learning-driven optimization of Ca3NBr3-based bifacial perovskite solar cells: improving VOC via HTL and charge transport layer analysis

IF 3.9 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Science and Engineering: B Pub Date : 2025-07-14 DOI:10.1016/j.mseb.2025.118600

Asadul Islam Shimul , Bipul Chandra Biswas , Avijit Ghosh , Nasser S. Awwad , Aijaz Rasool Chaudhry

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Abstract

This study examines the optoelectronic characteristics of Calcium Nitride Bromide (Ca₃NBr₃) as a prospective absorber material for heterojunction solar cells. This work assesses the efficacy of two-hole transport layers (HTLs), MASnBr₃ and P3HT, in conjunction with two electron transport layers (ETLs), C₆₀ and ZnO, through SCAPS-1D modeling. By optimizing layer thickness, doping concentrations, defects, and recombination parameters, a peak power conversion efficiency (PCE) of 28.76 % was obtained using MASnBr₃ as the HTL and ZnO as the ETL. The enhancement in performance is ascribed to the reduced recombination losses at the absorber/HTL interface, resulting in increased open-circuit voltage (V_OC) and overall efficiency. The device exhibited notable bifacial performance, with an efficiency of 32.83 % and a bifacial gain of 17.69 %. A machine learning model was developed to predict solar cell performance, attaining an accuracy of 82.75 %. The findings indicate that Ca₃NBr₃ may improve the performance of perovskite-based solar cells.

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基于ca3nbr3的双面钙钛矿太阳能电池性能评估与机器学习驱动优化：通过HTL和电荷传输层分析提高VOC

本研究考察了氮化钙溴化（Ca3NBr3）作为异质结太阳能电池吸收材料的光电特性。本工作通过SCAPS-1D模型评估了两空穴传输层（HTLs） MASnBr3和P3HT与两电子传输层（ETLs） C60和ZnO的效能。通过优化层厚、掺杂浓度、缺陷和复合参数，以MASnBr3为HTL、ZnO为ETL的峰值功率转换效率（PCE）为28.76%。性能的提高是由于吸收器/HTL界面处的复合损耗减少，从而提高了开路电压（VOC）和整体效率。该器件具有显著的双面性能，效率为32.83%，双面增益为17.69%。开发了一种机器学习模型来预测太阳能电池的性能，准确率达到82.75%。研究结果表明，Ca3NBr3可以改善钙钛矿基太阳能电池的性能。

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来源期刊

Materials Science and Engineering: B 工程技术-材料科学：综合

CiteScore

5.60

自引率

2.80%

发文量

481

审稿时长

3.5 months

期刊介绍： The journal provides an international medium for the publication of theoretical and experimental studies and reviews related to the electronic, electrochemical, ionic, magnetic, optical, and biosensing properties of solid state materials in bulk, thin film and particulate forms. Papers dealing with synthesis, processing, characterization, structure, physical properties and computational aspects of nano-crystalline, crystalline, amorphous and glassy forms of ceramics, semiconductors, layered insertion compounds, low-dimensional compounds and systems, fast-ion conductors, polymers and dielectrics are viewed as suitable for publication. Articles focused on nano-structured aspects of these advanced solid-state materials will also be considered suitable.