期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 116, 期 14, 页码 8174-8180出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp212283z
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资金
- Italian Institute of Technology (IIT)
- Regione Autonoma della Sardegna [L.R.7/2007]
Using density functional theory in combination with model potential molecular dynamics, we study hybrid systems consisting of oligothiophene molecules with increasing chain length (two, four, and six rings) adsorbed onto a ZnO nanoparticle model. We investigate the energetics of adhesion and the morphological features at the curved interface. We compute the energy-level alignment taking many body effects into account within the Delta SCF approach. Our results show that, as a consequence of the local curvature of the interface, the electronic coupling between the organic and inorganic component affects the energy-level alignment in all systems, making it less favorable for charge separation. In particular, the energy-level alignment for sexithiophene on the ZnO curved nanoparticle does not lead to a type-II junction with staggered band gaps, contrary to what was recently found for sexithiophene on a flat (10 (1) over bar0) ZnO surface. Although the limited size (and hence the large curvature) of the nanoparticle does not allow us to make a general statement, this indicates a trend that is valid for systems in which quantum confinement effects are important. As a side result of our study, we propose a simple practical model to predict the energy-level alignment in hybrid systems, which gives consistent results compared to Delta SCF.
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