Studies Of Surface Growth And Point Defects Using Density Functional Theory.

Overview

Pseudopotential based total energy calculations in the framework of Density Functional Theory are used to answer important questions in the fabrication and performance of solid state devices. The zero-temperature total energy calculations are combined with thermal statistics based arguments to elucidate the initial growth of an overlayer of Ba on a Si(001)-(2x1) substrate, and to predict the concentration and diffusion of point defects in bulk HgCdTe, at finite temperatures. The methodologies used are extensible,...
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Overview

Pseudopotential based total energy calculations in the framework of Density Functional Theory are used to answer important questions in the fabrication and performance of solid state devices. The zero-temperature total energy calculations are combined with thermal statistics based arguments to elucidate the initial growth of an overlayer of Ba on a Si(001)-(2x1) substrate, and to predict the concentration and diffusion of point defects in bulk HgCdTe, at finite temperatures. The methodologies used are extensible, and may be applied in a similar manner to elucidate the growth of other types of epilayers on other substrate materials, and to predict the concentration and diffusion of point defects in other bulk substances. The growth of a Ba epilayer on Si(001)-(2x1) is investigated by calculating the total energies of a justified set of possible surface configurations at different coverages. The growth of the Ba epilayer is traced by following the evolution of the lowest energy structures (within KT) from sparse coverage all the way to a full monolayer of coverage. I find that Ba adatoms absorb preferentially in sites between the dimer rows, until all such sites are nearly filled, at which time they start to occupy sites on top of the dimer rows. I also investigate a 'wavy' ordering which has been experimentally observed at ½ monolayer. The concentrations of point defects in bulk HgCdTe are investigated by modeling the various point defects as defects inside a HgTe bulk supercell (approximating the low-x alloy as HgTe). The total energies of these defects are calculated at zero-temperature using charge states between +2 and -2, so that the charge of the defects can be handled a priori. I find that defects in HgTe are predominantly n-type and dominated by Te antisites. The only p-type native defect is the Hg vacancy, which is also a dominant defect. The diffusion of these defects is investigated by calculating the total energies of a set of supercells which reflect key points in the likely diffusion pathway, thereby providing the size of the energy barrier to migration. The activation energies and migration barriers are compared favorable to experimentally accessed values.
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Product Details

  • ISBN-13: 9781243647993
  • Publisher: BiblioLabsII
  • Publication date: 9/6/2011
  • Pages: 150
  • Product dimensions: 7.44 (w) x 9.69 (h) x 0.32 (d)

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