Molecular dynamics silicon semiconductors

There has been recent widespread interest in simulating semiconductors. This has been especially true for silicon, and to a lesser extent for germanium. Prior to 1984, no general potential energy expressions were available which could be used to model the chemical dynamics of semiconductors. Between 1984 and 1986, at least five different expressions were introduced which can successfully model condensed phases of silicon . These potential energy schemes, which were discussed in section 1.2, have made possible the use of molecular dynamics to study atomic-scale motion on semiconductor surfaces. 

McHale JM, Auroux A, Perrotta AJ, Navrotsky A (1997) Surface energies and thermodynamic phase stability in nanocrystalline aluminas. Science 277 788-791 Molteni C, Martonak R, Parrinello M (2001) First principles molecular dynamics simulations of pressure-induced stiuctural transformations in silicon clusters. J Chem Phys 114 5358-5365 Murray CB, Norris DJ, Bawendi MG (1993) Synthesis and characterization of nearly monodisperse CdE (E = S, Se, Te) semiconductor nanocrystallites. J Am Chem Soc 115 8706-8715 Onodera A (1972) Kinetics of polymorphic transitions of cadmium chalcogenides under high pressure. Rev Phys Chem Japan 41 1... 

In addition to the experimental aspects of the different types of materials, theoretical treatments also were discussed. These included the presentation of studies related to molecular vibrational dynamics, the problem of vibration-induced decay of electronic excited states, nanoscale spin-orbit coupling in two-dimensional silicon-based structures, and the growth of semiconductor clusters by combining both theoretical approaches with actual experimental data. 

Figure 37 The behavior of hydrogen in a silicon crystal which has one silicon atom site replaced by a boron atom. The dynamics of the hydrogen molecule is simulated using the CASTEP quantum mechanics program. Such simulations may be used to study doped semiconductors. (Image courtesy of Molecular Simulations Inc., San Diego, CA)...

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