دراسة نظرية للتنبؤ بإمكانية اصطناع بعض المحسسات العضوية للخلايا الشمسية الصباغية والتحقق من استقرارها بواسطة نظرية تابعية الكثافة DFTB3LYP

الملخص EN

In this study, we conducted a structural and spectral study using the density functional theory (DFT B3LYP) for some organic sensitizers of the type (D- TT-A) that contain triphenylamine as an electron donor.

The objective of our work is to find out the most stable electronic strucmre, and to take advantage of infrared spectroscopy to identify functional groups, and of ultraviolet spectroscopy to determine the maximum wavelength /.max.

We test this theoretical study later by comparing it with the experimental results, which are found to be accommodated by theory.