DFT electron transport study of quantum dot sensitized solar cells linkers

In this paper, electron transport in quantum dot sensitized solar cell (QDSSCs) linkers is studied by using density function theory (DFT). Experimentally, the linker effect on the solar cell efficiency has been a topic of interest to researchers. However, electron transport in linkers is simulated in this paper for the first time. We have introduced a new figure of merit as “molecular resistance parameter” to compare the performance of the linkers. In this study, 3-Aminopropyl trimethoxysilane (APS), p-Aminophenyl trimethoxysilane (APhS), Mercaptobenzoic acid (MBA), Mercaptopropionic acid (MPA) and Mercaptoacetic acid (MAA) Molecules are simulated as common linkers in quantum dot sensitized solar cells. In addition, we compared electron transport for APS and APhS linkers in case of three atoms of linker interact with the electron acceptor and case of only one atom of linker interact with the electron acceptor. In this study, DMol3 is used to simulate the optical and electrical properties of linker molecules. The simulation results can be used in the optimization of quantum dots sensitized solar cells.