How the change of OMe substituent position affects the performance of spiro-OMeTAD in neutral and oxidized forms: theoretical approaches.

ABSTRACT: Density functional theory (DFT) was used to investigate the electronic and optical properties of the ortho, meta, and para derivatives of 2,2',7,7'-tetrakis-(N,N-di-4-methoxyphenylamino)-9,9'spirobifluorene (spiro-OMeTAD) and its two oxidized forms (+1 and +2). The energy level, distribution shape, and density of highest occupied molecular orbital (HOMO) and of lowest unoccupied molecular orbital (LUMO) were computed for all three derivatives and compared in the neutral and oxidized forms. Results indicated that the different positions of OMe in the spiro-OMeTAD framework lead to different optical properties. It was also found that compared to the neutral form, in the oxidized forms, the maximum absorption band red shifts, new signals in the visible range

SUBMITTER: Ashassi-Sorkhabi H 

PROVIDER: S-EPMC9080512 | biostudies-literature | 2018 May

REPOSITORIES: biostudies-literature