期刊
SURFACE SCIENCE
卷 618, 期 -, 页码 53-61出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2013.08.014
关键词
Scanning tunneling spectroscopy; Surface states; Density functional theory
资金
- BP Plc. through the BP-MIT Center for Materials and Corrosion Research
- Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy [DE-AC05-00OR22725]
- Oak Ridge National Laboratory
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886]
The interfacial electronic properties and charge transfer characteristics of pyrite, FeS2, are greatly influenced by the presence of electronic states at the crystal free surface. We investigate the surface electronic structure of FeS2 (100) using scanning tunneling spectroscopy (STS) and interpret the results using tunneling current simulations informed by density functional theory. Intrinsic, dangling bond surface states located at the band edges reduce the fundamental band gap E-g from 0.95 eV in bulk FeS2 to 0.4 +/- 0.1 eV at the surface. Extrinsic surface states from sulfur and iron defects contribute to Fermi level pinning but, due to their relatively low density of states, no detectable tunneling current was measured at energies within the intrinsic surface E-g. These findings help elucidate the nature of energy alignment for electron transfer processes at pyrite surfaces, which are relevant to evaluation of electrochemical processes including corrosion and solar energy conversion. (C) 2013 Elsevier B.V. All rights reserved.
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