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.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Physical and Theoretical Chemistry
- Surfaces, Coatings and Films