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A package of python scripts for running Kinetic Monte Carlo on precursor molecules on Si(100)-2x1 surface

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A python package for predicting the kinetics of precursor adsorption and dissociation on the silicon(100)-2x1 surface. This package has been developed largely for the purpose of atomic precision doping purposes but can be adapted for any surface of interest.

Python2 and KMClib are required prerequisites.

Information on KMClib can be found here: https://github.com/leetmaa/KMCLib

Input reactions are calculated using Density Functional Theory (DFT), as outlined in papers below.

Supported Precursor Molecules:

Diborane: Reactions from https://doi.org/10.1021/acs.jpcc.0c08919.

Phosphine: Reactions from https://doi.org/10.1063/1.4939124. KMC replicates results found in https://arxiv.org/abs/2105.12074 Cross-silicon dimer row reactions from Appendix A of https://arxiv.org/abs/2207.10631 are now included in the nm patches folder.

Aluminum Trichloride: Reactions from https://doi.org/10.1021/acs.jpcc.1c00691.

Boron Trichloride: Reactions from https://arxiv.org/abs/2201.11682

For help/questions contact me: qcampbe@sandia.gov

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A package of python scripts for running Kinetic Monte Carlo on precursor molecules on Si(100)-2x1 surface

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