Charge transport properties in functionalized triphenylene and coronene derivatives: a density functional study using different functionals

Abstract

We have investigated computationally the effect of π-conjugated extension on the charge transfer properties of triphenylene and coronene; where we have added fused benzene or triazole rings in the parent molecule. The results showed that the six polycyclic aromatic hydrocarbons investigated are semiconductor molecules. The μ_- values of molecules naphthotriphenylene (a1), tribenzocoronene (b1), and tristriazolecoronene (b2) were 1.5 to 21.5 times that of the corresponding μ₊ values, suggesting that they are n-type organic semiconductors. Compared with the results obtained by the B3LYP and B3LYP + D3 methods, the charge transport mobility obtained using M06-2X, M06-2X + D3, and M08-HX showed the similar calculation results.

Keywords:

• Charge carrier mobility
• coronene
• density functional theory
• electronic materials
• triphenylene

Acknowledgments

This work was supported by the Project of the Science and Technology Department of Sichuan Province (grant number 2015GZ0343) and the Project of Sichuan Provincial Department of Education (grant numbers 16ZB0059, 17ZA0346).

Additional information

Funding

This work was supported by the Project of the Science and Technology Department of Sichuan Province (grant number 2015GZ0343) and the Project of Sichuan Provincial Department of Education (grant numbers 16ZB0059, 17ZA0346).