Please use this identifier to cite or link to this item: http://scholarbank.nus.edu.sg/handle/10635/38766
Title: First Principles Study on Surface Modification of Antimony Doped Tin Dioxide Nanoparticles
Authors: MONG YU SIANG
Keywords: First principles, ATO, Nano, Surface Modification
Issue Date: 31-Jan-2013
Source: MONG YU SIANG (2013-01-31). First Principles Study on Surface Modification of Antimony Doped Tin Dioxide Nanoparticles. ScholarBank@NUS Repository.
Abstract: Transparent metal oxides are widely utilized as transparent electrodes in optoelectronic devices and considerable attention has been devoted towards improving the material performance of these films while achieving a thinner and more flexible film at a lower cost. This work essentially proposes and proves that the novel approach of functionalizing antimony doped tin dioxide nanoparticle surface lifts the performance of transparent films. Our simulations show that antimony is an effective n-type dopant that improves electrical conductivity. Two separate modes of modification were studied and the first involved dichloroacetylene and surface hydroxyl groups. The triply bonded carbons of dichloroacetylene strengthen the cohesiveness between nanoparticles while simultaneously acting as a pathway for electron flow between neighboring particles. In the absence of a hydroxylated surface, adsorbed butadiene was found to cross-linking via a photochemically allowed [2+2] cycloaddition reaction. This method allows for films to be manufactured only when the appropriate radiation is introduced.
URI: http://scholarbank.nus.edu.sg/handle/10635/38766
Appears in Collections:Master's Theses (Open)

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