Electronic structure and mobility of alkylated and nonalkylated organic semiconductors: role of van der Waals interactions
We present a comparison based on first-principles calculations of the electronic structure of nonalkylated and alkylated dinaphtho[2,3-b:2',3'-f]thieno[3,2-b]thiophene: DNTT and DNTT-C10. The calculations show that the addition of alkyl chains decreases intermolecular distances, in agreement with experiments. Calculations indicate that effective masses are reduced by the addition of alkyl chains, and within a simple deformation potential model, this translates into higher mobility for DNTT-C10. The shorter intermolecular distances found in DNTT-C10 are attributed to van der Waals interactions between alkyl chains.
Northrup, J. E.; Xie, W.; Sun, Y.; Zhang, S. Electronic structure and mobility of alkylated and nonalkylated organic semiconductors: role of van der Waals interactions. Applied Physics Express. 2013; 6; 071601.