In this review paper, an overview is given of different modeling efforts for plasmas used for the formation and growth of nanostructured materials. This includes both the plasma chemistry, providing information on the precursors for nanostructure formation, as well as the growth processes itself. We limit ourselves to carbon (and silicon) nanostructures. Examples of the plasma modeling comprise nanoparticle formation in silane and hydrocarbon plasmas, as well as the plasma chemistry giving rise to carbon nanostructure formation, such as (ultra)nanocrystalline diamond ((U)NCD) and carbon nanotubes (CNTs). The second part of the paper deals with the simulation of the (plasma-based) growth mechanisms of the same carbon nanostructures, i.e., (U)NCD and CNTs, both by mechanistic modeling and detailed atomistic simulations.
IntroductionLow temperature plasmas are playing an increasingly important role for the formation and growth of nanostructures and nanostructured materials (e.g., [1][2][3][4][5][6][7]). To improve the performance of these plasma growth processes, a good insight is desired in the plasma and in the interaction with the growing nanostructures. This insight can be obtained by experimental research, but the latter is not always straightforward, in view of the small dimensions of the nanomaterials and the possible disturbance of the plasma characteristics, e.g., when introducing a probe. Therefore, computer simulations can be very useful to assist in the experimental developments.In the present paper, we will give an overview of different modeling efforts that have been presented in the literature for plasmas used for nanostructure formation. This includes two different aspects. First, a thorough understanding of the plasma behavior is needed. This comprises background gas flow and heating (i.e., fluid dynamics), gas breakdown, transport and heating of the electrons and the so-called heavy particles, as well as the plasma chemistry, i.e., creation and destruction of the various plasma species by chemical reactions. Modeling of the plasma chemistry can give indications on which species are important precursors for the growth of nanostructured materials and how the plasma operating conditions can be tuned to optimize the growth process. Therefore, in this paper we will mainly focus on the plasma chemistry modeling. Several plasma modeling approaches exist in literature, such as analytical models, zero-dimensional (0D) chemical kinetics simulations, fluid models (describing the chemical kinetics as well as fluid dynamics), solving the Boltzmann transport equation, Monte Carlo (MC) and particle-in-cell (PIC)-MC simulations, as well as hybrid methods, combining the above (e.g., MC + fluid) models. For describing the plasma chemistry, the 0D chemical kinetics approach is often applied, as it can take into account a large number of different species and reactions without too much computational effort. However, it assumes a spatially uniform plasma composition and does not consider transport of the plasm...