• D Balamurugan

      Articles written in Bulletin of Materials Science

    • Ground state structures and properties of Si3H𝑛 (𝑛 = 1–6) clusters

      D Balamurugan R Prasad

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      The ground state structures and properties of Si3H𝑛 (1 ≤ 𝑛 ≤ 6) clusters have been calculated using Car–Parrinello molecular dynamics with simulated annealing and steepest descent optimization methods. We have studied cohesive energy per particle and first excited electronic level gap of the clusters as a function of hydrogenation. Hydrogenation is done till all dangling bonds of silicon are saturated. Our results show that over coordination of hydrogen is favoured in Si3H𝑛 clusters and the geometry of Si3 cluster does not change due to hydrogenation. Cohesive energy per particle and first excited electronic level gap study of the clusters show that Si3H6 cluster is most stable and Si3H3 cluster is most unstable among the clusters considered here.

    • Variations in first principles calculated defect energies in GaAs and their effect on practical predictions

      Deepak D Balamurugan K Nandi

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      There is an abundant literature on calculations of formation and ionization energies of point defects in GaAs. Since most of these energies, especially the formation energies, are difficult to measure, the calculations are primary means of obtaining their values. However, based on the assumptions of the calculations, the reported values differ greatly among the various calculations. In this paper we discuss the sources of errors and their impact on practical predictions valuable in GaAs device fabrication. In particular, we have compared a large set of computed energies and selected the most appropriate values. Then, in the context of GaAs material quality, we investigated the impact of errors in calculation of formation energies on the performance of the GaAs substrate for device fabrication. We find that in spite of the errors inherent in ab initio calculations, it is possible to correctly predict the behaviour of GaAs substrate.

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