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Related Concept Videos

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Reactions in silicon-nitrogen plasma.

Goran Kovačević1, Branko Pivac1

  • 1Ruđer Bošković Institute, P.O.B. 180, Bijenička 54, HR-10002 Zagreb, Croatia. gkova@irb.hr.

Physical Chemistry Chemical Physics : PCCP
|January 20, 2017
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Summary

This study details silicon-nitrogen bond formation reactions crucial for silicon nitride synthesis. Silylene addition reactions are identified as energetically favorable pathways for plasma-enhanced chemical vapor deposition.

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Area of Science:

  • Materials Science
  • Chemical Engineering
  • Computational Chemistry

Background:

  • Silicon nitride (SiNx) synthesis is vital for advanced materials.
  • Plasma-enhanced chemical vapor deposition (PECVD) using silane (SiH4) and ammonia (NH3) is a key method.
  • Understanding reaction mechanisms is crucial for optimizing SiNx deposition.

Purpose of the Study:

  • To investigate reaction mechanisms forming silicon-nitrogen bonds in SiH4-NH3 plasma.
  • To identify energetically favorable pathways for silicon nitride growth via PECVD.
  • To propose novel reaction pathways for enhanced SiNx synthesis.

Main Methods:

  • Theoretical modeling and computational chemistry.
  • Geometry optimizations using MP2/aug-cc-pVTZ.
  • High-level ab initio calculations at CASPT2/aug-cc-pVTZ level for energetics.

Main Results:

  • Categorization of SiH4-NH3 plasma reactions into basic types.
  • Confirmation of several known and introduction of new, energetically favorable mechanisms.
  • Silylene addition reactions identified as thermodynamically and kinetically favorable due to lack of energy barriers.

Conclusions:

  • Silylene addition reactions are key to silicon nitride growth in PECVD.
  • A new pathway involving silylene's dative bonding to the surface is proposed.
  • This pathway facilitates silylene's interaction with surface species for continued SiNx growth.