Abstract
AbstractThe effects of atomic arrangements of group‐III elements on the electronic structures of threading dislocations in III‐nitride semiconductors are theoretically investigated on the basis of first‐principles calculations within the density functional theory. Our calculations for edge and screw dislocations in AlGaN and InGaN reveal that these dislocations induce localized electronic states in the energy gap. The analysis of wave functions reveals that the appearance of these electronic states originates from the Ga–Ga pair and N atoms, which constitute the dislocation core configuration. Furthermore, these states are found to be leading to electronic bands corresponding to indirect transition implying that these dislocation act as non‐radiative centers, consistent with the experimental results.
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