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Nanomaterials

KMC - FILM software has been developed at CFDRC to model surface morphology and surface kinetics during crystal growth, catalytic synthesis of carbon nanotubes (CNTs), and surface charging of semiconductor trenches. The KMC-FILM consists of the Transport module for the transport of neutral and charged particles onto the surface; Surface kinetic module for adsorption, surface diffusion, desorption, evaporation and etching; the Film/CNT growth module for assembly of atoms into a crystal film or CNT; and the Electrostatic module for the simulation of surface charging


The growth of crystal films of diamond, silicon, cubic zinc-blende (SiC-3C), silicon carbide (SiC-2H, SiC-4H, and SiC-6H has been performed on a (100) or a (111) growth planes. Catalytic growth of CNTs was modeled as a consequence of diffusion of carbon atoms through a catalyst particle, and incorporation of carbon atoms into CNT. The model of surface charging was developed using Lekner's approach for computing electrostatic fields generated by point charges. The surface charging results obtained by KMC-FILM were compared with those obtained by solving the Poisson-Boltzmann equation



 
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