Numerical analysis of the MASnI3/CZT(Se1- x S x ) interface to boost the performance via band offset engineering

Rasmiah S Almufarij; Muazma Jamil; M Yasir Ali; M D Alshahrani; Salhah Hamed Alrefaee; Mohamed Abdelsabour Fahmy; Islam Ragab; A R Abd-Elwahed; Adnan Ali; Arslan Ashfaq

doi:10.1039/d5ra02248g

Numerical analysis of the MASnI₃/CZT(Se_{1- x} S _x ) interface to boost the performance via band offset engineering

RSC Adv. 2025 May 20;15(21):16939-16946. doi: 10.1039/d5ra02248g. eCollection 2025 May 15.

Authors

Affiliations

¹ Department of Chemistry, College of Science, Princess Nourah bint Abdulrahman University P. O. Box 84428 Riyadh 11671 Saudi Arabia.
² Department of Physics, Government College University Faisalabad 38000 Pakistan adnnan_1982@yahoo.com.
³ Department of Physics, College of Science, University of Bisha P. O. Box 551 Bisha 61922 Saudi Arabia.
⁴ Department of Chemistry, College of Science, Taibah University Yanbu-30799 Madinah Saudi Arabia.
⁵ Adham University College, Umm Al-Qura University Adham 28653 Makkah Saudi Arabia.
⁶ Faculty of Computers and Informatics, Suez Canal University New Campus 41522 Ismailia Egypt.
⁷ Department of Chemistry, College of Science, Qassim University 51452 Buraidah Saudi Arabia.
⁸ Department of Physics, College of Science, Qassim University Buraydah 51452 Saudi Arabia.
⁹ Department of Physics, Emerson University Multan 60000 Pakistan arslan.ashfaq@eum.edu.pk.

Abstract

This study investigates a tin-based perovskite solar cell (PSC) incorporating an inorganic hole transport layer, examined through simulations with the SCAPS simulator. The chosen CuZnSn(Se_1-x S _x ) compound emerges as a promising candidate for the hole transport layer, allowing for a tunable band gap via adjustments to the S/(S + Se) ratio. The band gap varies from 0.95 eV for Cu₂ZnSnSe₄ to 1.5 eV for Cu₂ZnSnS₄, achieved through strategic valence band offset engineering at the MAPbI₃/CuZnSn(Se_1-x S _x ) interface. However, achieving an optimal Valence Band Offset (VBO) at MASnI₃/CuZnSn(Se_1-x S _x ) remains challenging yet crucial for realizing high-performance Perovskite Solar Cells. The device efficiency is systematically optimized by manipulating the S content, resulting in a noteworthy Power Conversion Efficiency of 18.29%. Furthermore, it is uncovered that a carefully selected VBO (0.22 eV) is achieved with the CZTSe_0.4S_0.6 hole transport layer, contributing significantly to the improved performance of the PSC. These findings underscore the importance of precise engineering in achieving optimal device properties for advanced solar energy conversion applications.