First-principles study of indium on silicon (1 0 0)—the structure, defects and interdiffusion |
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Authors: | Xian-Qi Dai Wei-Wei Ju M.H. Xie |
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Affiliation: | a Department of Physics, Henan Normal University, Jianshe Road, Xinxiang, Henan 453007, China b Department of Physics, The University of Hong Kong, Pokfulam Road, Hong Kong |
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Abstract: | The atomic structures of indium (In) on silicon (Si) (1 0 0)-(2 × 1) surface are investigated by the local density approximation using first-principles pseudopotentials. Total energy optimizations show that the energetically favored structure is the parallel ad-dimer model. The adsorption energy of In on ideal Si(1 0 0)-(1 × 1) surface is significantly higher than that on reconstructed Si(1 0 0)-(2 × 1) surface, suggesting that In adsorption does not break the Si-Si dimer bond of the substrate. When Si surface contains single dimer vacancy defects, In chain will be interrupted, leading to disconnected In nanowires. Displacive adsorption of In on Si(1 0 0) is also considered, and the calculation suggests that interdiffusion of In into Si substrate will not be favorable under equilibrium conditions. |
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Keywords: | Indium Silicon Surface structure, morphology, roughness, and topography Surface defects Surface diffusion |
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