Computational study of linear carbon chain based organic dyes for dye sensitized solar cells.

ABSTRACT: Spectroscopic, electronic and electron injection properties of a new class of linear carbon chain (LCC) based organic dyes have been investigated, by means of density functional theory (DFT) and time-dependent density functional theory (TDDFT), for application in dye-sensitized solar cells (DSSCs). The photophysical properties of LCC-based dyes are tuned by changing the length of the linear carbon chain; UV/VIS absorption is red-shifted with increasing LCC length whereas oscillator strength and electron injection properties are reduced. Excellent nonlinear optical properties are predicted in particular for PY-N4 and PY-S4 dyes in the planar conformation. Results indicate that a LCC-bridge produces better results compared to benzene and thiophene bridges. Simulations of I^--Dye@(T

SUBMITTER: Consiglio G 

PROVIDER: S-EPMC9811357 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature