First-principles study of the valence band offset between silicon and hafnia

Blair R. Tuttle, Chunguang Tang, R. Ramprasad

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


First-principles density-functional calculations are used to examine the interface structures for crystalline hafnia strained to fit epitaxially on Si(001). The valence band offset has been calculated for several model heterojunctions. The results are compared to experiments and previous calculations. Interface structure and Hf O2 band tails are found to be important for band offset formation.

Original languageEnglish (US)
Article number235324
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number23
StatePublished - Jun 22 2007

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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