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Theoretical Investigation of Switch Effect on the Efficiency and Adaptivity of Molecular Optoelectronic Conversion Devices.

Molecular photoswitch can effectively regulate charge separation (CS) and charge recombination (CR) in donor-acceptor (D-A) systems. However, deformation of the donor-switch-acceptor (D-S-A) systems caused by the switch isomerization will destroy the geometrical stability of the battery. Here we take the planar platinum(II) terpyridyl complex of [Pt(t Bu3 tpy)(-C≡C-Ph)n ]+ as the typical D-A model, designed six D-S-A systems using different photoswitches (dimethyldihydropyrene, fulgimide, arylazopyrazole, N-salicylideneaniline, spiropyran, and dithienylethene, denoted as D-S-A 1-6 hereafter). Our investigations show that the D-S-A 1-6 can absorb visible light of 799 nm, 673 nm, 527 nm, 568 nm, 616 nm, and 629 nm, facilitating electrons transfer from the donor and the switch to the acceptor through the Switch-on channel. Then cationic character of the photoswitch can undergo much more rapid isomerization than the neutral form due to the lower energy barrier. The Switch-off isomer breaks the conjugation of the D-S-A system, effectively turning off the CT channel and forming the CS state. Based on the evaluated conjugated backbone twist (CBT) angle, we found that D-S-A 1, 2, 4, 6 exhibit little configurational change and can be good candidates as the organic solar cell. The proposed D-S-A design controlled by the molecular switch may help to develop a solution for solar-harvesting practical applications.