Proceedings of International Conference on Perovskite Thin Film Photovoltaics and Perovskite Photonics and Optoelectronics (NIPHO25)
Publication date: 24th April 2025
Perovskite photovoltaics have achieved remarkable efficiencies, yet critical challenges remain in optimizing charge transport layers and stabilizing lead-free perovskite materials. In this contribution, we present a unified computational framework to address some of these challenges, combining electronic structure theory, molecular dynamics, and interfacial modeling to bridge molecular design with device performance.
Hole transporting materials (HTMs) play a pivotal role in perovskite solar cells (PSCs), governing charge extraction and device stability. While the relationship between molecular structure and charge transport has been widely studied, the impact of dynamic disorder, morphological complexity, and interfacial interactions remains less understood. A multiscale protocol to probe these effects on both planar (IDIDF) and spherical (spiro-OMeTAD) HTMs will be presented, revealing how non-covalent interactions and thermal fluctuations modulate electronic couplings and hole mobilities. The behavior in real devices is studied by considering both crystalline and amorphous phases[1].
A key challenge in doped HTMs is mitigating Li+ migration, which degrades performance over time. By studying the perovskite/HTM interphase, we rationalized the superior stability and performance of next-generation HTMs compared to spiro-OMeTAD provided their enhanced molecular flexibility and intermolecular interactions (e.g., S···O contacts) with the perovskite passivation layer, reducing Li+ diffusion while maintaining efficient hole extraction[2].
Beyond charge transport layers, we applied computational methods to engineer the photoactive layer itself. Tin halide perovskites are promising lead-free alternatives, but their synthesis often yields mixed 2D nanosheets and 3D nanocrystals, complicating property control. Using ab initio molecular dynamics and thermodynamic analysis, we unravel the formation pathways of these nanostructures, linking precursor chemistry to dimensionality and phase stability[3].
By integrating these studies, we established a comprehensive strategy to optimize PSCs from molecular to device scales. This work highlights the transformative potential of computational modeling in accelerating materials discovery and device engineering.
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International Conference on Hybrid and Organic Photovoltaics
International Conference on Hybrid and Organic Photovoltaics (HOPV) is celebrated yearly in May. The main topics are the development, function and modeling of materials and devices for hybrid and organic solar cells. The field is now dominated by perovskite solar cells but also other hybrid technologies, as organic solar cells, quantum dot solar cells, and dye-sensitized solar cells and their integration into devices for photoelectrochemical solar fuel production.
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The main topics of the Asia-Pacific International Conference on Perovskite, Organic Photovoltaics and Optoelectronics (IPEROP) are discussed every year in Asia-Pacific for gathering the recent advances in the fields of material preparation, modeling and fabrication of perovskite and hybrid and organic materials. Photovoltaic devices are analyzed from fundamental physics and materials properties to a broad set of applications. The conference also covers the developments of perovskite optoelectronics, including light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.
The International Conference on Perovskite Thin Film Photovoltaics Perovskite Photonics and Optoelectronics (NIPHO) is the best place to hear the latest developments in perovskite solar cells as well as on recent advances in the fields of perovskite light-emitting diodes, lasers, optical devices, nanophotonics, nonlinear optical properties, colloidal nanostructures, photophysics and light-matter coupling.