Theoretical study on the co-crystal composed of poly(diiododiacetylene) and bis(nitrile) oxalamide

The binding details and electronic properties of the co-crystal composed of poly(diiododiacetylene) and bis(nitrile) oxalamide are investigated using self-consistent field crystal orbital method. It is found that the cooperative effects exist in the stack of bis(nitrile) oxalamides and the hydrogen bond interaction between bis(nitrile) oxalamides plays an important role in the stability of the co-crystal. The calculated band structures show that the co-crystal is a semiconductor and the poly(diiododiacetylene) can be considered as a quasi one-dimensional chain. The calculated mobility for the one-dimensional poly(diiododiacetylene) chain has the order of 103 cm2 V−1 s−1.