Density functional theory studies of new bipolar carbazole-benzothiazole: Electronic and vibrational properties

► A new bipolar carbazole-benzothiazole was studied using the density functional theory. ► Vibrational and electronic properties were investigated using the B3LYP/6-31G∗ level. ► Establishment of a great structure-properties relationship. ► Prediction of good candidates for appropriate optoelectronic applications.