Controlling light absorption and photoelectric properties of coumarin-triphenylaminedye by different acceptor functional groups

摘要: The ground state and excited properties of three coumarin dyes, ZCJ1, ZCJ2 ZCJ3, including structures, energy levels, absorption spectra driving forces electron injection, were investigated via density functional theory (DFT) time-dependent (TD-DFT). In addition, five new molecules ZCJ3-1, ZCJ3-2, ZCJ3-3, ZCJ3-4 ZCJ3-5 designed through the introduction a –CN group into molecule ZCJ3. also calculated compared with that original molecule, aiming to investigate effect different position groups on optical electrical dye molecules. Moreover, external electric field was taken account. results indicated all have better within visible-light range, thiophene–thiophene conjugated bridge enables red shift spectrum. thiophene–benzene ring increase force injection. injection for are discussed in terms studying their potential utility dye-sensitized solar cells.