We develop a series of porphyrin sensitizers with electron-deficit heterocycles based on the well-known YD2-o-C8 dye for application in dye-sensitized solar cells with the help of ab initio density functional theory calculations and quantum dynamics simulation based on the tight-binding extended Hückel Hamiltonian at the semiempirical level. The calculation results show that introduction of electron-deficit heterocycles into the porphyrin dyes can remarkably red-shift and broaden the Q band of the absorption spectrum and extend the coverage into near-infrared region, improving the light-harvesting ability. The key parameters influencing the photocurrent and photovoltage performance such as maximum short-circuit photocurrent (JSCmax), intramolecular charge transfer, interface electron injection, and the shift of TiO2 conduction band edge (ΔECB) are superior to YD2-o-C8 dye. Therefore, the designed sensitizers would be promising candidate for utilization in dye-sensitized solar cells.
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