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

Blair R. Tuttle; Chunguang Tang; R. Ramprasad

doi:10.1103/PhysRevB.75.235324

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

Blair R. Tuttle, Chunguang Tang, R. Ramprasad

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

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 language	English (US)
Article number	235324
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	75
Issue number	23
DOIs	https://doi.org/10.1103/PhysRevB.75.235324
State	Published - Jun 22 2007

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.75.235324

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title = "First-principles study of the valence band offset between silicon and hafnia",

abstract = "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.",

author = "Tuttle, {Blair R.} and Chunguang Tang and R. Ramprasad",

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AB - 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.

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

Abstract

All Science Journal Classification (ASJC) codes

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