A comprehensive investigation involving numerous HTL and ETL layers to design and simulate high-efficiency Ca3AsI3-based perovskite solar cells

IF 4.4 3区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Inorganic Chemistry Communications Pub Date : 2025-02-01 DOI:10.1016/j.inoche.2024.113647

Md. Selim Reza , Avijit Ghosh , Abdelaziz Gassoumi , Md Rafid Hasan , Mohammad Shahjalal , Abul Kashem Mohammad Yahia , Md. Shamim Reza , Ripan Kumar Prodhan , Md Majharul Islam , Md Jakaria Talukder , Aijaz Rasool Chaudhry , Mst. Mohona Akter

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Abstract

A lot of people are interested in inorganic cubic Calcium-Arsenic-Iodide perovskites because of their unique electronic, structural, and visual properties. This research explores new hybrid perovskite solar cells (HPSCs) based on Calcium-Arsenic-Iodide (Ca₃AsI₃) with various wide-energy-gap chalcogenide electron transport layers (ETLs) (IGZO, ZnO, SnO_2, and TiO₂) and several hole transport layers (HTLs) (Sb₂S₃, P₃HT, and CuO). Initially, the optimal ETL was selected, and its thickness was varied in the SCAPS-1D simulator to determine its impact on device performance. A detailed study was carried out on three devices (device-I (Al/FTO/ZnO/Ca₃AsI₃/Sb₂S₃/Ni), device-II (Al/FTO/ZnO/Ca₃AsI₃/P₃HT/Ni), and device III (Al/FTO/ZnO/Ca₃AsI₃/CuO/Ni)) using the most promising ETL, which was ZnO. The effects of key parameters like doping concentration, layer depth, defect density, operating thermal level, and interface defect density were thoroughly investigated. Finally, a comprehensive investigation of several presented composite structures was conducted to establish the benchmark for the latest effective Ca₃AsI₃-based photocell. The top power conversion efficiency (PCE) achieved 29.12 % for the device −I, having a value of V_OC 1.281 V, a value of J_SC 25.387 mA/cm², and a value of fill factor (FF) 89.48 %. In evaluation, PCEs of 26.39 % and 21.25 % were acquired for devices II and III, respectively. Furthermore, quantum efficiency (QE%), the electron hole, the generation, recombination rates, and series-shunt resistance characteristics were examined in detail. Therefore, the device-I exhibits great promise for integration into Ca₃AsI₃-based hybrid perovskite high-performance photovoltaic devices.

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来源期刊

Inorganic Chemistry Communications 化学-无机化学与核化学

CiteScore

5.50

自引率

7.90%

发文量

1013

审稿时长

53 days

期刊介绍： Launched in January 1998, Inorganic Chemistry Communications is an international journal dedicated to the rapid publication of short communications in the major areas of inorganic, organometallic and supramolecular chemistry. Topics include synthetic and reaction chemistry, kinetics and mechanisms of reactions, bioinorganic chemistry, photochemistry and the use of metal and organometallic compounds in stoichiometric and catalytic synthesis or organic compounds.