Kanai Yosuke, Grossman Jeffrey C
Berkeley Nanosciences and Nanoengineering Institute and Center of Integrated Nanomechanical Systems, University of California, Berkeley 94720, USA.
Nano Lett. 2008 Mar;8(3):908-12. doi: 10.1021/nl0732777. Epub 2008 Feb 22.
A density functional theory approach is employed to investigate poly-3-hexylthiophene (P3HT) interfaced with both a semiconducting and metallic carbon nanotube (CNT). For the semiconducting CNT, a type-II heterojunction can form, making such an interface desirable as a photovoltaic heterojunction. In contrast, with the metallic CNT, substantial charge redistribution occurs and the interaction is strongly enhanced. The built-in-potential is, however, quite small, and P3HT becomes electrostatically more attractive for electrons. These observations together indicate that, in a photovoltaic heterojunction based on a mixed CNT distribution, the majority of interfaces are with metallic CNTs and inefficient.
采用密度泛函理论方法研究了与半导体和金属碳纳米管（CNT）均有界面接触的聚-3-己基噻吩（P3HT）。对于半导体碳纳米管，可以形成II型异质结，使得这样的界面有望成为光伏异质结。相比之下，与金属碳纳米管接触时，会发生大量电荷重新分布，且相互作用会强烈增强。然而，内置电势相当小，P3HT对电子在静电作用下更具吸引力。这些观察结果共同表明，在基于混合碳纳米管分布的光伏异质结中，大多数界面是与金属碳纳米管形成的，且效率较低。
