Development of crystal growth simulator based on tight-binding quantum chemical molecular dynamics method and its application to silicon chemical vapor deposition processes

Takuya Kuwahara; Hiroshi Ito; Yuji Higuchi; Nobuki Ozawa; Momoji Kubo

doi:10.1021/jp3002542

Development of crystal growth simulator based on tight-binding quantum chemical molecular dynamics method and its application to silicon chemical vapor deposition processes

Takuya Kuwahara, Hiroshi Ito, Yuji Higuchi, Nobuki Ozawa, Momoji Kubo

Materials Design Division

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

12 Citations (Scopus)

Abstract

We have developed a crystal growth simulator based on tight-binding quantum chemical molecular dynamics (TB-QCMD) method and applied it to plasma-enhanced chemical vapor deposition (PECVD) processes for silicon thin-film growth via SiH ₃ radicals on hydrogen-terminated Si(001). We successfully simulated the abstraction of a surface hydrogen atom by irradiated SiH ₃ radical and the formation of a dangling bond on the hydrogen-terminated Si(001) surface. SiH ₃ radical was subsequently adsorbed on this dangling bond. When these processes were repeated, the thin film grew. Thus, a detailed mechanism was successfully found for the chemical reaction and electron transfer dynamics of silicon thin film growth by PECVD.

Original language	English
Pages (from-to)	12525-12531
Number of pages	7
Journal	Journal of Physical Chemistry C
Volume	116
Issue number	23
DOIs	https://doi.org/10.1021/jp3002542
Publication status	Published - 2012 Jun 14

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Energy(all)
Physical and Theoretical Chemistry
Surfaces, Coatings and Films

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10.1021/jp3002542

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Development of crystal growth simulator based on tight-binding quantum chemical molecular dynamics method and its application to silicon chemical vapor deposition processes. / Kuwahara, Takuya; Ito, Hiroshi; Higuchi, Yuji et al.
In: Journal of Physical Chemistry C, Vol. 116, No. 23, 14.06.2012, p. 12525-12531.

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

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AU - Ozawa, Nobuki

AU - Kubo, Momoji

PY - 2012/6/14

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AB - We have developed a crystal growth simulator based on tight-binding quantum chemical molecular dynamics (TB-QCMD) method and applied it to plasma-enhanced chemical vapor deposition (PECVD) processes for silicon thin-film growth via SiH 3 radicals on hydrogen-terminated Si(001). We successfully simulated the abstraction of a surface hydrogen atom by irradiated SiH 3 radical and the formation of a dangling bond on the hydrogen-terminated Si(001) surface. SiH 3 radical was subsequently adsorbed on this dangling bond. When these processes were repeated, the thin film grew. Thus, a detailed mechanism was successfully found for the chemical reaction and electron transfer dynamics of silicon thin film growth by PECVD.

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Development of crystal growth simulator based on tight-binding quantum chemical molecular dynamics method and its application to silicon chemical vapor deposition processes

Abstract

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