Multi-Scale Modelling of Organic-Inorganic Hybrid Photovoltaic Interfaces for Efficiency Enhancement in Tropical Environments

Background: Organic-inorganic hybrid photovoltaic interfaces are central to the performance of perovskite and hybrid solar cells, yet multi-scale modelling that connects molecular-level interfacial phenomena to device-level efficiency in tropical operating environments remains underdeveloped. Aim: This study developed a multi-scale computational framework modelling organic-inorganic hybrid PV interfaces from the molecular to device level, with parameterisation for tropical Nigerian operating conditions. Methods: Ab initio molecular dynamics simulations characterised interfacial charge transfer kinetics and thermal stability. Kinetic Monte Carlo simulations propagated charge carrier dynamics at the mesoscale. Drift-diffusion device models incorporated the temperature and humidity-dependent parameters derived from lower-scale simulations. The framework was validated against experimental data from Nigerian field-aged hybrid PV devices. Results: The multi-scale framework predicted efficiency degradation of 0.87% per 10 degree Celsius temperature increase above 25 degrees Celsius, consistent with experimental observations within 7%. Moisture ingress at grain boundaries was identified as the primary molecular-level degradation mechanism above 65% RH. Hydrophobic interfacial passivation reduced molecular-scale moisture uptake by 73%. Conclusion: Multi-scale modelling reveals that tropical operating conditions impose specific molecular degradation pathways addressable through interfacial passivation. The framework supports rational design of humidity-resilient hybrid PV devices for tropical markets. Keywords: organic-inorganic hybrid solar cell, multi-scale modelling, tropical environment, interfacial passivation, perovskite.