Theoretical study on the electronic structures and photophysical properties of a series of dithienylbenzothiazole derivatives

► A series of dithienylbenzothiazole derivatives have been investigated. ► Electron donors significantly increases the hole injection ability of the molecule. ► Cyano enhances the electron-injection ability of the molecule but reduces its hole-injection ability. ► Dimethyl-chromene-malononitrile group can be used to modulate electron and hole transport balance of the molecule..