Structure and energy of partial dislocations in wurtzite-GaN

• First-principle calculations have shown that both the partials can be electrically active. In particular we have shown the Ga(g) core partials are a good candidate for the observed absorption peak at 2.4 eV revealed by energy loss spectroscopy measurements. The symmetric and asymmetric reconstructions have relatively close formation energies. Our results have suggested that the asymmetric reconstructions, characterized by strong bonds along the dislocation line are favourable in intrinsic materials. However, in strongly p and n-type materials or in high stress field the symmetric reconstructions can become energetically more stable. These reconstructions are always electrically active with a deep band across the forbidden gap.

Ämnesord

NATURVETENSKAP  -- Matematik -- Beräkningsmatematik (hsv//swe)

NATURAL SCIENCES  -- Mathematics -- Computational Mathematics (hsv//eng)

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Scientific Computing

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