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

Bagatur’yants, A. A.; Novoselov, Konstantin P.; Сафонов, А. А.; Cole, J. Vernon; Stoker, M. W.; Korkin, Anatoli

doi:10.1016/s0039-6028(01)01050-0

Cited by 33 publications

(24 citation statements)

References 49 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…[72], and the Si-Cl bond angle is h = 19°C with respect to the surface normal. The Si-NH 2 bond length is 1.73 Å [73,74], and the Si-N bond angle was arbitrarily set to 19°C from the surface normal. The H-N-H bond angle of 107.3°C and the N-H bond length of 1.01 Å are for a NH 3 molecule from Ref.…”

Section: Primary Amine Formation On Si(1 0 0)mentioning

confidence: 99%

See 1 more Smart Citation

The mechanism of amine formation on Si(100) activated with chlorine atoms

2006

View full text Add to dashboard Cite

Section: Primary Amine Formation On Si(1 0 0)mentioning

confidence: 99%

“…[24]. The secondary amine Si-N bond length was set equal to the Si@NH double bond length obtained from ab initio calculations [74]. The lone pair of electrons formally on the N atom is not shown.…”

Section: Primary Amine Formation On Si(1 0 0)mentioning

confidence: 99%

The mechanism of amine formation on Si(100) activated with chlorine atoms

2006

View full text Add to dashboard Cite

“…vestigate the adsorption and decomposition of ammonia in a temperature range of 300-800 K. This span is particularly interesting because most modern applications require moderate temperature regimes, not only to produce ultrathin films through atomic layer deposition [56][57][58] but also as a way to functionalize the semiconductor surface for applications in molecular electronics and design of self-assembled surface structures. 59,60 The results and their interpretation are divided into three sections.…”

Section: Introductionmentioning

confidence: 99%

Cooperative nitrogen insertion processes: Thermal transformation ofNH3on a Si(100) surface

Rodríguez‐Reyes

Teplyakov

2007

Phys. Rev. B

View full text Add to dashboard Cite

The thermal behavior of an ammonia-covered Si͑100͒ surface is investigated by infrared spectroscopy and density functional methods. Upon adsorption at room temperature, ͑Si͒NH 2 and Si-H species are formed on the surface. Comparison of the vibrational studies with density functional calculations suggests that the ͑Si͒NH 2 structures are preferentially located on the same side along the silicon dimer row on a ͑2 ϫ 1͒ reconstructed Si͑100͒ surface, although a mixture of different long-range configurations is likely formed. Decomposition of these ͑Si͒NH 2 species is observed to start at temperatures as low as 500 K. Theoretical predictions of the vibrational modes indicate that at this point, the spectrum is composed of a combination of ͑Si͒ 2 NH and ͑Si͒ 3 N vibrational signatures, which result from insertion of N into Si-Si bonds. Our computational study of the formation of ͑Si͒ 2 NH structures indicates that subsurface insertion is more feasible if the strain imposed during the insertion in a Si dimer is attenuated by a ͑Si͒ 2 NH structure already inserted in the neighboring dimer along the same silicon dimer row. This cooperative reaction lowers the energetic requirements for subsurface insertion, providing a theoretical explanation for the mechanism of thermal decomposition of NH 3 on Si͑100͒ and for other systems where subsurface migration is observed experimentally.

show abstract

“…23,24,25 Thin silicon nitride films are widely used in the fabrication of integrated circuits and dynamic random access memory devices as a dielectric material. Low-pressure CVD using the reaction of dichlorosilane, SiCl 2 H 2 , and ammonia, NH 3 , is one of the most common processes for obtaining these films.…”

Section: Silicon Nitride Cvd: Reaction Rates Calculations and Gas-phamentioning

confidence: 99%

CHIMERA: A software tool for reaction rate calculations and kinetics and thermodynamics analysis

Novoselov¹,

Shirabaikin²,

Umanskii

et al. 2002

J Comput Chem

Self Cite

View full text Add to dashboard Cite

This article presents and overviews the CHIMERA program package, which provides a user-friendly graphical interface between quantum chemistry and chemical kinetics programs. CHIMERA facilitates calculations of rate constants for gas-phase reactions using transition state and Rice-Ramsperger-Kassel-Marcus theories. The program includes computational modules for simulation of gas-phase kinetics using simplified reactor models and for computation of chemical equilibria. The review includes a description of the theory implemented in the code, the program description, the general strategy of calculations using CHIMERA, and illustrative examples of the program application.

show abstract

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

Cited by 33 publications

References 49 publications

The mechanism of amine formation on Si(100) activated with chlorine atoms

The mechanism of amine formation on Si(100) activated with chlorine atoms

Cooperative nitrogen insertion processes: Thermal transformation ofNH3on a Si(100) surface

CHIMERA: A software tool for reaction rate calculations and kinetics and thermodynamics analysis

Contact Info

Product

Resources

About