Emerging frontiers in flexible photovoltaic materials

Photovoltaic (PV) technology is a predominant factor in the world’s movement to sustainable and renewable energy sources. The incipient stages of an increasing number of computer-savvy research teams have adopted computational modeling and simulation as the main path to speed up progress and reduce the reliance on time-consuming experimental protocols. This paper investigates the use of various advanced computational techniques such as finite element analysis (FEA), Monte Carlo (MC) simulations, molecular dynamics (MD), and density functional theory (DFT). The instant methods are employed to assess and extend solar cell materials’ properties and the potential for efficacy by modeling various phenomena relevant to charge mobility, optical absorption, and thermal behavior at the atomic scale. Moreover, the use of artificial intelligence (AI) as a new trend is pointed out, and it can be a powerful alternative for material discovery and optimization, leading to a considerable increase in speed and efficiency of the process. Used together, these means offer prospects to revolutionize the science of PV material innovation and disclose the advanced and profitable technologies of solar energy.