Year: 2026
Type: preprint
Abstract: In the development of photovoltaic materials, computational simulation has become a important tool for reducing the time and cost of exploring novel materials, as well as providing insights that help drive improvements in efficiency through increasing fundamental understanding. We present Solphin, a Python package for the generation, post-processing and analysis of photovoltaic calculations from periodic solid state Density Functional Theory. We include the ability to calculate the photovoltaic Figure of Merit, detailed balance and spectroscopic limited maximum efficiency, alongside other analysis methods. Solphin has been built to improve the access, reproducibility and ease of evaluating the photovoltaic potential of a material in an efficient and user-friendly manner.
Source: arXiv (Cornell University)
Institutions: University of Birmingham, Technical University of Denmark
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Awards: G1092343410, G121084387, G1358014364, G1841858939, G2158296250, G276469594, G2984190673, G3083298881, The Materials and Molecular Modelling Hub, G340479512, G3442159945, G3560160643, Sulis: An EPSRC platform for ensemble computing delivered by HPC Midlands+, G4024150276, G417250887, Baskerville 2.0: Enhanced Provision for High End and On-Demand Users, G5438572437, G563088842, Post Transition Metal Oxides for Optoelectronic Applications (PRAETORIAN), G694098485, Baskerville: a national accelerated compute resource, Tier 2 Hub in Materials and Molecular Modelling, Introducing heterogeneous HPC solutions to UK's MMM community, G8997374688, G90098195
OpenAlex ID: W7221006757