DOI: 10.1143/jjap.39.4443. Computational Chemistry Study on Initial Stages of Nitridation of Silicon Surfaces

Computational Chemistry Study on Initial Stages of Nitridation of Silicon Surfaces

10.1143/jjap.39.4443

Crossref journal-article

IOP Publishing

Japanese Journal of Applied Physics (266)

Abstract

We performed computational studies on the change in enthalpy during incorporation of one nitrogen atom into bare silicon surfaces, and proposed six possible nitrided structures for the Si(100) surface and five for Si(111). The results indicated that the topmost silicon atoms on Si(111) surfaces were favorably nitrided as compared with the inner silicon atoms while both the topmost and the second layer of Si(100) were nitrided. To account for this tendency, the changes in enthalpy during nitridation were divided into the energy of deformation of the Si lattice (ΔE def) and the energy of bond formation (ΔE bond) between N and Si atoms. The heat of bond formation during nitridation on Si(111) was almost independent of nitridation sites. Therefore, differences in the enthalpy of nitridation between the outer surface and inner atoms resulted from ΔE def. No distinct relationship was observed between the two energies, ΔE def and ΔE bond for Si(100).

Bibliography

Seiichi Takami, S. T., Hui Zhou, H. Z., Hiroyuki Tamura, H. T., Momoji Kubo, M. K., & Akira Miyamoto, A. M. (2000). Computational Chemistry Study on Initial Stages of Nitridation of Silicon Surfaces. Japanese Journal of Applied Physics, 39(7S), 4443.

Authors 5

Seiichi Takami Seiichi Takami (first)
Hui Zhou Hui Zhou (additional)
Hiroyuki Tamura Hiroyuki Tamura (additional)
Momoji Kubo Momoji Kubo (additional)
Akira Miyamoto Akira Miyamoto (additional)

References 5 Referenced 2

10.1063/1.102728 / Appl. Phys. Lett. (1990)
10.1016/S0039-6028(97)01015-7 / Surf. Sci. (1998)
10.1016/S0039-6028(98)00366-5 / Surf. Sci. (1998)
10.1016/S0039-6028(96)01314-3 / Surf. Sci. (1997)
10.1063/1.113635 / Appl. Phys. Lett. (1995)

Dates

Type	When
Created	22 years, 10 months ago (Oct. 1, 2002, 7:08 p.m.)
Deposited	2 years, 8 months ago (Dec. 19, 2022, 12:56 p.m.)
Indexed	6 months ago (Feb. 21, 2025, 5:34 a.m.)
Issued	25 years, 1 month ago (July 1, 2000)
Published	25 years, 1 month ago (July 1, 2000)
Published Print	25 years, 1 month ago (July 1, 2000)

Funders 0

None

BibTeX

@article{Seiichi_Takami_2000, title={Computational Chemistry Study on Initial Stages of Nitridation of Silicon Surfaces}, volume={39}, ISSN={1347-4065}, url={http://dx.doi.org/10.1143/jjap.39.4443}, DOI={10.1143/jjap.39.4443}, number={7S}, journal={Japanese Journal of Applied Physics}, publisher={IOP Publishing}, author={Seiichi Takami, Seiichi Takami and Hui Zhou, Hui Zhou and Hiroyuki Tamura, Hiroyuki Tamura and Momoji Kubo, Momoji Kubo and Akira Miyamoto, Akira Miyamoto}, year={2000}, month=jul, pages={4443} }

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