Exploring coherent transport through p- stacked systems for molecular electronic devices

Understanding electron transport across p-stacked systems can help to elucidate the role of intermolecular tunneling in molecular junctions and potentially with the design of highefficiency molecular devices. Here we show how conjugation length and substituent groups influence the electron transport and thermoelectric response in the p-stacked structures by investigating five representative stacked molecular junctions. We found that a p-stacked system of two substituted anthracenes exhibits good thermopower and a high power factor, suggesting that increased conjugation can enhance the thermoelectric response. The fully eclipsed structure of quinhydrone exhibits a high power factor at the minimum energy structure and could thus be a better candidate in a thermoelectric device compared with the other p-stacked systems considered.