The Structural, Electronic, Elastic, and Optical Properties of New Double Perovskite Cs2CdPbI6 were Investigated Using a DFT and SCAPS-1D Simulation

IF 4.9 3区化学 Q2 POLYMER SCIENCE

Journal of Inorganic and Organometallic Polymers and Materials Pub Date : 2025-03-09 DOI:10.1007/s10904-024-03545-y

Mohamed Ghaleb, Amina Arrar, Chikh Ali Hadji, Hadjer Bendjilali, Otmane Zerrouki

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引用次数: 0

Abstract

The structural, electronic, optical and elastic properties of the cubic double perovskite Cs₂CdPbI₆ were calculated using a density functional theory DFT. The calculated values were reported to evaluate the photovoltaic (PV) performance of new device structures using the SCAPS-1D solar cell simulation software. The simulation findings demonstrate that the FTO/ETL/Cs₂CdPbI₆/HTL exhibited an efficiency of 32.06%, Voc = 1.4 V, Jsc = 27.99 mA/cm² and FF = 81.69% at 300 K temperature. The effect of the absorber and ETL thickness, capacitance–voltage, current density–voltage, quantum efficiency characteristics, series resistance, and shunt resistance were also evaluated for the devices. The results of these simulations provide valuable insight that will be useful in the development of efficient double perovskites solar cells based on Cs₂CdPbI₆.

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采用DFT和SCAPS-1D模拟研究了新型双钙钛矿Cs2CdPbI6的结构、电子、弹性和光学性质

利用密度泛函理论计算了立方双钙钛矿Cs2CdPbI6的结构、电子、光学和弹性性质。利用SCAPS-1D太阳能电池模拟软件，报告计算值以评估新器件结构的光伏（PV）性能。仿真结果表明，在300 K温度下，FTO/ETL/Cs2CdPbI6/HTL的效率为32.06%,Voc = 1.4 V, Jsc = 27.99 mA/cm2, FF = 81.69%。研究了吸收层厚度、ETL厚度、电容电压、电流密度电压、量子效率特性、串联电阻和并联电阻对器件的影响。这些模拟结果为开发基于Cs2CdPbI6的高效双钙钛矿太阳能电池提供了有价值的见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Inorganic and Organometallic Polymers and Materials 化学-高分子科学

CiteScore

8.30

自引率

7.50%

发文量

335

审稿时长

1.8 months

期刊介绍： Journal of Inorganic and Organometallic Polymers and Materials [JIOP or JIOPM] is a comprehensive resource for reports on the latest theoretical and experimental research. This bimonthly journal encompasses a broad range of synthetic and natural substances which contain main group, transition, and inner transition elements. The publication includes fully peer-reviewed original papers and shorter communications, as well as topical review papers that address the synthesis, characterization, evaluation, and phenomena of inorganic and organometallic polymers, materials, and supramolecular systems.