Tailoring charge transport in perovskite photovoltaics via chalcogen-thiophene molecular bridges

🔗 원문 전체 보기 → Royal Society of Chemistry

요약

RSC Adv., 2026, 16,17137-17148DOI: 10.1039/D6RA00231E, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Mustafa Kareem, Ethar Yahya Salih, M. M. Rekha, Anjan Kumar, Vatsal Jain, Chandra Kant BhardwajTh…

본문

Tailoring charge transport in perovskite photovoltaics via chalcogen-thiophene molecular bridges

* Corresponding authors

a College of Remote Sensing and Geophysics, Al-Karkh University of Science, Al-Karkh Side, Haifa St. Hamada Palace, Baghdad 10011, Iraq
E-mail: [email protected]

b College of Science, University of Warith Al-Anbiyaa, 56001 Karbala, Iraq

c College of Energy and Environmental Sciences, Al-Karkh University of Science, Baghdad 10081, Iraq

d Department of Chemistry and Biochemistry, School of Sciences, JAIN (Deemed to be University), Bangalore, Karnataka, India

e Department of Electronics and Communication Engineering, GLA University, Mathura-281406, India

f Centre for Research Impact & Outcome, Chitkara University Institute of Engineering and Technology, Chitkara University, Rajpura, Punjab, India

g Department of Chemistry, Graphic Era Hill University, Dehradun, India

h Centre for Promotion of Research, Graphic Era Deemed to be University, Dehradun, Uttarakhand-248002, India

Abstract

We present in this research the theoretical design and development of a Lewis base molecule, n-Bu4S, formed of fused thiophene units bridged by tetra-pyridine, as a versatile interfacial passivation layer for perovskite solar cells (PSCs). Strong host–guest interactions between n-Bu4S and under-coordinated Pb2+ essentially reduce interfacial recombination, hence improving charge extraction and device stability. Then, a typical structure based on ITO/SnO2/perovskite/n-Bu4S/Spiro-OMeTAD/Au PSCs is proposed and simulated. Using SCAPS-1D numerical simulations shows that adding n-Bu4S greatly enhances the built-in potential, charge carrier kinetics, and overall device performance. The best-performing devices attained a simulated power conversion efficiency (PCE) of 24%. Furthermore, device-level investigations displayed the important effect of adjusting parameters such as perovskite thickness, defect density, carrier mobility, and shallow acceptor concentration. The simulated Nyquist analysis confirmed enhanced recombination resistance for the n-Bu4S-treated device. The results underline the need for interfacial and bulk engineering to obtain efficient and thermally stable PSCs, hence positioning n-Bu4S as a potential method for next-generation perovskite photovoltaics.