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Quantum chemical models of defects in thin silicon films

Dzelme J., Zapol B. P., Misiuk A.

Opto-Electronics Review

2000

Vol. 8, No. 4

292-294

Cluster models and quantum chemical methods were used to investigate electronic structure and properties of defects in silicon, including extended defects of crystals, such as surface and interphases dislocations, which create regions of compression anf strain. Pressure effect was simulated by reduction of the lattice constant. This approach is adequate for investigation of thin films. Reduce influence of chemical bonding and enhanced use of free volume during O migration under high pressures have been shown. The Si and O interstitial migration activation energies were estimated as 4.21 eV and 2.73 eV, respectively, the former being indifferent to pressure.