![]() ![]() Assessment of the optoelectronic features of newly reported 3-D molecules (T1-T4) has been executed through density functional theory (DFT) and time-dependent density functional theory (TD-DFT) computations. For geometric optimizations of designed molecules, MPW1PW91 functional along with a basis set of 6-31G (d, p) was enforced. Computational simulations of T1-T4 were performed to compute and compare their optoelectronic properties with well-known reference molecule S(TPA-DPP) designated as R in the current project. The four designed molecules abbreviated as T1-T4 have a common TPA donor core and different strong electron pulling peripheral acceptor groups connected through thiophene spacers. In the present research work, four novel triphenylamine (TPA)-based acceptor molecules have been architectured to step up the solar efficiency of organic solar cells.
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