Combo SERS/DFT studies of push-pull chromophores self-assembled monolayers: insights of their surface orientation.
Having clear and deep information on the surface/interface of deposited molecules are of crucial importance for the development of efficient optoelectronic devices and others. This paper reports on a joint experimental/theoretical hybrid approach based on Raman spectroscopy in order to provide information on the orientation of deposited push-pull chromophores onto a gold surface. In addition, several parameters can strongly control or imped the orientation of such molecules on surface such as: the molecular structure, the surface itself, the method of deposition and the solvents used. From this approach, additional information have been highlighted such as molecule deposition orthogonally on the surface, the bithiophene compounds are more affected by the solvent used than terthiophene molecules and so on. According to the results, the joint SERS/DFT study appears as an effective tool for probing the arrangement of push-pull chromophores and selecting right experimental conditions to tune the surface properties.