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

Research output: Contribution to journalArticlepeer-review

11 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 languageEnglish
Pages (from-to)12525-12531
Number of pages7
JournalJournal of Physical Chemistry C
Volume116
Issue number23
DOIs
Publication statusPublished - 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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