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A new series of organic donor-π-acceptor(D-π-A)dyes namely B1-6 with modification of donorgroups by introducing thiophene(as D)and fluoreneconnectedcarbazole on top of thiophene(as 2D-D)in phenylaminemoieties,and with elongation of π-spacer unitof thiophene(1-3 units)in the π-spacer,were molecularlydesigned by using density functional theory(DFT)and time-dependent DFT.