Advances in Multiscale Computational Modeling of 2D Nanomaterials for Solar Cells: From Interface Design to Fabrication and Stability
- 1Department of Chemical Engineering
- 2University of Illinois Chicago
- 3Department of Civil, Materials, and Environmental Engineering
Abstract
Two-dimensional (2D) nanomaterials provide a versatile platform for next-generation solar cells because their electronic structure, optical response, carrier transport, and interfacial chemistry can be engineered across multiple scales. However, photovoltaic performance and operational stability are governed not only by intrinsic material properties but also by coupled processes involving charge redistribution, interfacial recombination, ion migration, thermal transport, degradation, and fabrication-dependent microstructure. This review presents a closed-loop multiscale computational framework for the design, fabrication, and optimization of 2D-material-enabled solar cells. Density functional theory (DFT) and related quantum-mechanical methods are discussed for predicting band structure, band alignment, charge transfer, defect states, and optical properties, while molecular dynamics (MD) simulations address structural stability, ion migration, thermal effects, interfacial dynamics, and degradation. Finite element method (FEM)/COMSOL and device-scale models connect material-level descriptors to charge transport, recombination, thermal behavior, and photovoltaic metrics. Machine learning (ML) further enables high-throughput screening, property prediction, processing optimization, and inverse design. Particular emphasis is placed on bridging the simulation-to-fabrication gap by linking processing variables, including concentration, flake dimensions, functionalization, deposition, annealing, and interface formation, to realized structure and device performance. Experimental characterization and feedback are incorporated to refine computational models and guide subsequent design decisions. Overall, integrating quantum, atomistic, device-scale, data-driven, and fabrication-aware approaches provides a pathway toward efficient, stable, reproducible, and scalable 2D-material-based photovoltaic technologies.
Related
- A critical review of degradation pathways and stability engineering for high-efficiency non-fullerene acceptor-based organic solar cells via multiscale computational approaches.
- Carbon dots as sustainable nanomaterials: Fabrication strategies, properties, characterisation, and applications: A systematic review
- Fabrication of Co and Ni Phosphide Nanomaterials by DLI-CVD Using Single-Source Precursors for Electrocatalytic Applications
- Electronic structure and multiscale modelling of the hydroxyapatite–TiO2 bio-interface: from self-interaction error to predictive coating design
- Learning Multiscale Computational Strategies for Supramolecular Recognition
BibTeX
@misc{najafipour2026advances,
title = {{Advances in Multiscale Computational Modeling of 2D Nanomaterials for Solar Cells: From Interface Design to Fabrication and Stability}},
author = {Iman Najafipour and Santanu Chaudhuri},
howpublished = {ChemRxiv},
year = {2026},
month = sep,
doi = {10.26434/chemrxiv.15009625/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009625/v1},
note = {CC BY-NC-ND},
}
RIS
TY - UNPB
TI - Advances in Multiscale Computational Modeling of 2D Nanomaterials for Solar Cells: From Interface Design to Fabrication and Stability
AU - Iman Najafipour
AU - Santanu Chaudhuri
PY - 2026
DA - 2026/09/29
PB - ChemRxiv
DO - 10.26434/chemrxiv.15009625/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009625/v1
AB - Two-dimensional (2D) nanomaterials provide a versatile platform for next-generation solar cells because their electronic structure, optical response, carrier transport, and interfacial chemistry can be engineered across multiple scales. However, photovoltaic performance and operational stability are governed not only by intrinsic material properties but also by coupled processes involving charge redistribution, interfacial recombination, ion migration, thermal transport, degradation, and fabrication-dependent microstructure. This review presents a closed-loop multiscale computational framework for the design, fabrication, and optimization of 2D-material-enabled solar cells. Density functional theory (DFT) and related quantum-mechanical methods are discussed for predicting band structure, band alignment, charge transfer, defect states, and optical properties, while molecular dynamics (MD) simulations address structural stability, ion migration, thermal effects, interfacial dynamics, and degradation. Finite element method (FEM)/COMSOL and device-scale models connect material-level descriptors to charge transport, recombination, thermal behavior, and photovoltaic metrics. Machine learning (ML) further enables high-throughput screening, property prediction, processing optimization, and inverse design. Particular emphasis is placed on bridging the simulation-to-fabrication gap by linking processing variables, including concentration, flake dimensions, functionalization, deposition, annealing, and interface formation, to realized structure and device performance. Experimental characterization and feedback are incorporated to refine computational models and guide subsequent design decisions. Overall, integrating quantum, atomistic, device-scale, data-driven, and fabrication-aware approaches provides a pathway toward efficient, stable, reproducible, and scalable 2D-material-based photovoltaic technologies.
ER -