Atomistic modelling – impact and opportunities in thin-film photovoltaic solar cell technologies

Abstract

This article presents a review of recent modelling work on various aspects of thin-film photovoltaic solar cells. Organic photovoltaic solar cells and perovskite solar cells are chosen as representative systems. The critical issues for these technologies, which include improving the efficiency, developing cost-effective and sustainable manufacturing methods and identifying earth-abundant materials, are discussed. Modelling studies, mostly based on first principles electronic structure calculations and all-atom and coarse-grained molecular simulations, related to the various materials, surfaces and interfaces commonly encountered in these devices have been discussed. Particular emphasis has been placed on the impact of processing conditions on the morphology of the thin films. Additionally, the dependence of the morphology and electronic properties on the molecular structure of the active components is reviewed. Finally, current challenges in these technologies and ongoing modelling work to address these challenges and scope of future molecular modelling efforts have been discussed.

Keywords:

• Review
• modelling
• perovskite
• organic photovoltaic
• solution processing
• density functional theory
• molecular dynamics
• solar cell
• thin film
• conjugated polymers
• small molecule
• fullerene