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In this thesis we present a kinetic Monte Carlo model for the description of epitaxial graphene growth. Experimental results suggest a growth mechanism by which clusters of 5 carbon atoms are an intermediate species necessary for nucleation and island growth. This model is proposed by experimentally studying the velocity of growth of islands which is a highly nonlinear function of adatom concentration. In our simulation we incorporate this intermediate species and show that it can explain all other experimental observations: the temperature dependence of the adatom nucleation density, the equilibrium adatom density and the temperature dependence of the equilibrium island density. All these processes are described only by the kinematics of the system.
To study epitaxial thin-film growth, a new model is introduced and extensive kinetic Monte Carlo simulations performed for a wide range of fluxes and temperatures. Varying the deposition conditions, a rich growth diagram is found. The model also repr
A kinetic Monte Carlo approach is applied to studying shape instability of nanowires that results in their breaking up into chains of nanoparticles. Our approach can be used to explore dynamical features of the process that correspond to experimental
Graphene is generally considered to be a strong candidate to succeed silicon as an electronic material. However, to date, it actually has not yet demonstrated capabilities that exceed standard semiconducting materials. Currently demonstrated viable g
We consider the use of a Kinetic Monte Carlo approach for the description of non-equilibrium bosonic systems, taking non-resonantly excited exciton-polariton condensates and bosonic cascade lasers as examples. In the former case, the considered appro
In this work, we adopt first-principle calculations based on density functional theory and Kinetic Monte Carlo simulations to investigate the adsorption and diffusion of lithium in bilayer graphene (BLG) as anodes in lithium-ion batteries. Based on e