Akademik Veri Yönetim Sistemi
Surfaces and Interfaces, cilt.85, 2026 (SCI-Expanded, Scopus)
Efficient charge transfer at the tin perovskite/conductive oxide interface remains a key challenge in the development of high-performance tin-based perovskite solar cells. In this work, we used first-principles density functional theory (DFT) simulations to explore the molecular and electronic interactions at the interface. We investigated four representative self-assembled monolayers (SAMs), namely 2PACz, Py3, MeO-2PACz, and MeS-2PACz, to determine their interaction strengths with both FASnI3 and ITO surfaces. By calculating interaction energies, we identified the SAMs that most effectively anchor to the perovskite and ITO while maintaining structural compatibility. To assess defect tolerance, we simulated key intrinsic defects in the perovskite, including interstitials, antisites, and vacancies, at the interface and evaluate their thermodynamic stability as well as their influence on the interfacial electronic structure. Charge density difference analyses reveal how these defects affect the electronic landscape and hole transport properties at the molecular contact. The findings point to specific SAM candidates that enable low defect interfaces and promote favorable hole transport across the full perovskite/SAM/ITO stack, enabling rational design of next generation lead-free perovskite solar cells.