DFT and time-dependant DFT (TD-DFT) quantum chemical calculations have become helpful for qualitative and quantitative analyses of materials at the molecular level. In this paper, we will attempt to outline successes and opportunities associated with the use of DFT and TD-DFT in OSC research. Density functional theory (DFT) has evolved as a QM method that is both rigorous and efficient enough to be employed in photovoltaic solar cell challenges in the last ten years. DFT is a prominent method for precisely and efficiently calculating molecular systems’ electrical and optical characteristics at a low computational cost. The possible uses of DFT to polymer solar cells were comprehensively examined in this article. First, the foundations of DFT are examined. Following that, the precision of DFT for studying photovoltaic properties particular to polymer solar cell design is highlighted. Next, this chapter looks at how DFT is used in polymer solar cell research and its accuracy. Following that, a discussion of how DFT works and how it can investigate polymer solar cell features will be given.
Part of the book: Density Functional Theory