Proceedings of Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics (IPEROP27)
Publication date: 22nd October 2026
Interfaces between distinct chemical and structural species play a decisive role in determining the efficiency and pathways of photoconversion processes involving halide perovskite materials. Here we employ first-principles calculations to investigate the electronic structure, charge-transfer dynamics, and interfacial recombination channels of model heterostructures comprising halide perovskites, metal-oxide charge-transport layers, and molecular interfacial modifiers. Density functional theory (DFT), combined with many-body corrections where needed, is used to quantify band alignment, exciton binding energies, and non-radiative decay rates at representative perovskite-based interfaces. We show how local structural motifs, halide/(in)organic termination, vacancy and interfacial defect states, and interfacial dipoles modulate carrier separation, trapping, and stabilization in halide perovskite architectures.[1,2] We identify design principles—such as tailored surface chemistry, controlled halide mixing, and defect passivation strategies—that optimize photogenerated charge extraction and suppress interfacial recombination in perovskite solar cells and related optoelectronic devices. Our atomistic insights link microscopic interfacial properties to macroscopic photoconversion performance and provide predictive guidance for the rational design of advanced halide perovskite photoactive materials and device architectures.
[1] Giorgi, G. Structural and electronic features of Si/CH3NH3PbI3 interfaces with optoelectronic applicability: Insights from first-principles. Nano Energy 2020, 67, 104166
[2] Palummo, M. et al., Protective Role of Oxides on Pb-Free Halide Perovskite Surfaces: Interfacial Effects and Excitonic Optical Properties from First-Principles. ACS Appl. Mater. Interfaces 2026, 18, 32782–32794.
Authors acknowledge the Hanami (Hpc AlliaNce for Applications and supercoMputing Innovation: the Europe-Japan collaboration) project via the European High Performance Computing Joint Undertaking (EuroHPC JU) under the European Union’s Horizon Europe framework program for research and innovation and Grant Agreement No. 101136269. The views and opinions expressed are those of the author(s) only and do not necessarily reflect those of the European Union or EuroHPC Joint Undertaking. Neither the European Union nor the granting authority can be held responsible.
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