Study on Local Structures of CxN1−x Films by First-Principles 1s Orbital Energy Calculations

Tsuguo Morisato; Kaoru Ohno; Yoshiyuki Kawazoe; Isao Kusunoki

doi:10.2320/matertrans1989.41.628

Study on Local Structures of C_xN_1−x Films by First-Principles 1s Orbital Energy Calculations

Tsuguo Morisato, Kaoru Ohno, Yoshiyuki Kawazoe, Isao Kusunoki

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Keywords: local density approximation, α-C₃N₄, β-C₃N₄, graphitic-C₃N₄, X-ray photoelectron spectroscopy, all-electron mixed-basis approach

JOURNAL FREE ACCESS

2000 Volume 41 Issue 5 Pages 628-630

DOI https://doi.org/10.2320/matertrans1989.41.628

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Abstract

The 1s core level energy is calculated for a few hypothetical structures of C_xN_1−x including α-C₃N₄, β-C₃N₄ and graphitic-C₃N₄ by using the all-electron mixed-basis approach. The results are compared with the XPS measurement of a diamond film irradiated with N₂⁺ ions. The comparison suggests that the irradiated film is amorphous C_xN_1−x whose local structure is similar to β-C₃N₄ or graphitic-C₃N₄.

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