Role of Semiconducting and Metallic Tubes in P3HT/Carbon-Nanotube Photovoltaic Heterojunctions: Density Functional Theory Calculations
2008; American Chemical Society; Volume: 8; Issue: 3 Linguagem: Inglês
10.1021/nl0732777
ISSN1530-6992
AutoresYosuke Kanai, Jeffrey C. Grossman,
Tópico(s)Molecular Junctions and Nanostructures
ResumoA 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.
Referência(s)