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ReaxFF Force Field Development for Gas-Phase hBN Nanostructure Synthesis
Aditya Lele1, Predrag Krstic2, Adri C T van Duin1
1Department of Mechanical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States.
The Journal of Physical Chemistry. A
|January 20, 2022
Summary
Developing a ReaxFF force field aids in understanding boron nitride nanostructure (BNNS) growth. BN precursors yield higher quality BNNSs compared to HBNH, with temperature and additives significantly influencing formation.
Area of Science:
- Materials Science
- Computational Chemistry
- Nanotechnology
Background:
- Two-dimensional hexagonal boron nitride (BN) materials are carbon nanomaterial isomorphs with potential in electronics.
- Current production of BN nanostructures lags behind carbon-based counterparts.
- Understanding BN nanostructure growth mechanisms is crucial for enhancing production.
Purpose of the Study:
- To develop a ReaxFF-based force field for modeling gas-phase chemistry in chemical vapor deposition (CVD) synthesis of BN nanostructures.
- To investigate the influence of different precursors (BN and HBNH) on BN nanostructure formation.
- To explore the effects of temperature and additives on BN nanostructure quality and morphology.
Main Methods:
- Development and parameterization of a ReaxFF force field for BN and HBNH precursors.
- Conducting ReaxFF simulations to model gas-phase reactions and nanostructure formation.
- Analyzing simulation results to determine precursor effectiveness, temperature effects, and additive impacts.
Main Results:
- The ReaxFF force field successfully models BN gas-phase chemistry and BN nanostructure formation.
- BN precursors are superior to HBNH for producing high-quality, closed BN nanostructures.
- Elevated temperatures (≥2500 K) lead to complex polymeric structures due to entropic effects.
- HBNH precursors form smaller, flatter, lower-quality BN nanostructures less sensitive to temperature.
- Hydrogen (H2) additives inhibit the formation of closed BN nanostructures.
Conclusions:
- ReaxFF simulations provide valuable insights into BN nanostructure growth mechanisms.
- The developed force field can guide experimental synthesis for improved BN nanostructure production.
- Precursor choice and reaction conditions significantly impact the characteristics of synthesized BN nanostructures.
