Silicon nitride chemical vapor deposition from dichlorosilane and ammonia: theoretical study of surface structures and reaction mechanism

• Published in: Surface science Vol. 486; no. 3; pp. 213 - 225
• Main Authors: Bagatur'yants, Alexander A., Novoselov, Konstantin P., Safonov, Andrei A., Vernon Cole, J., Stoker, Matthew, Korkin, Anatoli A.
• Format: Journal Article
• Language: English
• Published: Lausanne Elsevier B.V 10.07.2001; Amsterdam Elsevier Science; New York, NY
• Subjects: Ab initio quantum chemical methods and calculations; Chemical vapor deposition modeling; Clusters; Models of surface chemical reactions; Models of surface kinetics; Silicon nitride; Surface chemical reaction; Silicon nitride; Clusters; Ab initio quantum chemical methods and calculations; Surface chemical reaction; Models of surface kinetics; Models of surface chemical reactions; Chemical vapor deposition modeling
• DOI: 10.1016/S0039-6028(01)01050-0
• ISSN: 0039-6028

The structure of a Si 3N 4 film and the mechanism of Si 3N 4 film growth along the [0 0 0 1] crystal direction during chemical vapor deposition have been examined using ab initio MP2/6-31G** calculations. The silicon nitride (0 0 0 1) surface and deposited (chemisorbed) species on this surface were described using cluster models. It was found that the dangling bonds of chemically bound Si and N atoms on the bare surface are relaxed to form additional π bonds or SiN surface double bonds. Energies of reaction and activation energies were calculated and the process of Si 3N 4 film growth was analyzed. It was found that the removal of chemically bound hydrogen from the surface is the rate-controlling step of the deposition process.