Stability of undissociated screw dislocations in zinc-blende covalent materials from first principle simulations

Abstract

The properties of perfect screw dislocations have been investigated for several zinc-blende materials such as diamond, Si, $\beta$-SiC, Ge and GaAs, by performing first principles calculations. For almost all elements, a core configuration belonging to shuffle set planes is favored, in agreement with low temperature experiments. Only for diamond, a glide configuration has the lowest defect energy, thanks to an sp${}^2$ hybridization in the core.

References in corpus (5)

• A period-doubled structure for the 90-degree partial dislocation in silicon
• Undissociated screw dislocations in silicon: calculations of core structure and energy
• Core reconstruction of the 90-degree partial dislocation in non-polar semiconductors
• Temperature effects on dislocation core energies in silicon and germanium
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Cited by in corpus (2)

• Theoretical study of kinks on screw dislocation in silicon
• Assessing the potential of perfect screw dislocations in SiC for solid-state quantum technologies