Investigation of Sr-doped ZnO electron transport layers for perovskite solar cells: a combined DFT and SCAPS-1D study.

Shamima Ahmed, M Mottakin, Aqib Adnan Shafin, Huda Abdullah, Abdulaziz K Assaifan

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Article in RSC advances, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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5 authors.

Shamima AhmedDepartment of Electrical and Computer Engineering, Boise State University 1910 University Drive Boise Idaho 83725 USA.

M MottakinDepartment of Applied Chemistry and Chemical Engineering, Faculty of Engineering, Gopalganj Science and Technology University Gopalganj 8105 Bangladesh mottakin@gstu.edu.bd.ORCID https://orcid.org/0000-0002-4805-605X

Aqib Adnan ShafinDepartment of Applied Chemistry and Chemical Engineering, Faculty of Engineering, Gopalganj Science and Technology University Gopalganj 8105 Bangladesh mottakin@gstu.edu.bd.ORCID https://orcid.org/0000-0001-5717-0885

Huda AbdullahDepartment of Electrical, Electronic, and Systems Engineering, Faculty of Engineering and Built Environment, Universiti Kebangsaan Malaysia, UKM 43600 Bangi Selangor Malaysia.

Abdulaziz K AssaifanDepartment of Biomedical Technology, College of Applied Medical Sciences, King Saud University P. O. Box 10219 Riyadh 11433 Saudi Arabia aassaifan@ksu.edu.sa.

Funding

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6 · The paper itself

Abstract

This study investigates strontium (Sr)-doped zinc oxide (ZnO) as an electron transport layer (ETL) for lead-free perovskite solar cells (PSCs) through a combined density functional theory (DFT) and SCAPS-1D simulation approach. The opto-electronics properties of pristine and Sr-doped ZnO were analysed using the mGGA functional implemented in CASTEP. The results revealed that Sr doping tunes the electronic structures of ZnO by reducing the band gap from 3.37 eV to 2.91 eV, while improving carrier mobility and optical absorption. Density of states (DOS) analysis confirmed that Sr doping enhances electron extraction capability. Optical investigations demonstrated high transparency in the visible region and tunable absorption behaviour suitable for photovoltaic applications. Device simulations were performed for a FTO/Sr-ZnO/FASnI

Identifiers

PMID42865903

DOI10.1039/d6ra05228b

PMCPMC13656013

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