Binding And Diffusion Of A Silicon Adatom On Silicon 001 Surface An Atomic Scale Simulation

Author : Saketh Bharadwaja
Publisher :
ISBN 13 :
Total Pages : 103 pages
Book Rating : 4.:/5 (799 download)

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Download or read book Molecular Dynamics Simulations of Si Binding and Diffusion on the Native and Thermal Silicon Oxide Surfaces written by Saketh Bharadwaja and published by . This book was released on 2012 with total page 103 pages. Available in PDF, EPUB and Kindle. Book excerpt: Amorphous silicon (a-Si) thin-film solar cells grown via plasma-enhanced chemical vapor deposition (PECVD) are of significant technological interest. As a result, there is significant interest in understanding the physical processes which control the a-Si thin-film structure and morphology. In particular, since the early stages of a-Si growth on the silicon oxide substrate play a key role in determining the subsequent evolution, it is important to obtain a better understanding of this stage of a-Si growth. The key objectives of the work presented in this thesis are to obtain a better understanding of the structure and morphology of the silicon-oxide substrate used in a-Si growth via PECVD as well as of the key processes of Si diffusion on the substrate which control the nucleation of a-Si islands. In particular, motivated by experimental and simulation results, we have carried out molecular dynamics simulations of the formation of a thermal silicon oxide substrate (corresponding to oxide formation at high-temperature) as well as of the room-temperature oxidation of "native" silicon oxide thin-films. In addition, for the case of a native silicon oxide surface, we have studied the binding energies, binding sites, and diffusion barriers for Si diffusion in order to gain insight into the critical length-scales for a-Si island formation. In the case of thermal silicon oxide formed at high temperature, our molecular dynamics simulations were carried out using an effective Munetoh potential which takes into account the "average" charge transfer as well as bond angles and energies. In this case, due to the relatively high temperature the surface was found to be extremely rough and highly disordered, while the thin-film structure was found to be amorphous. In contrast, in our simulations of the formation of native silicon oxide thin-films at room temperature, a more sophisticated ReaxFF potential was used which properly takes into account the effects of O2 molecular dissociation and rebinding at the surface, as well as the long-range Coulomb interaction and local charge-transfer. We have also studied the binding and diffusion of Si atoms for this case in order to try to explain recent experiments and simulations in which it was shown that 3D a-Si islands with a typical island diameter of approximately 30 A are formed in the early stages of growth. For the case of native silicon-oxide our results for the oxygen penetration profile and surface roughness were found to be in good qualitative agreement with experiments. Our results also indicate that while the typical binding energies for Si adatoms on the SiO2 surface are significantly lower than for Si/Si(100), due to the disordered structure of the surface the barriers for diffusion are typically significantly higher. As a result, at the deposition temperature of 200oC used in low-temperature PECVD, these sites may act like "trapping sites" for deposited Si atoms. We note that these results are consistent with recent experiments on the relaxation of SiO2 microstructures at high temperatures. However, they also imply that the characteristic length-scale for 3D islands in the early stages of a-Si growth via PECVD cannot be explained by a combination of homogenous diffusion and a critical island-size, as is typically found in epitaxial growth.