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Effects of atomic arrangements on electronic structures of threading dislocations in III‐nitride alloy semiconductors: A first‐principles study
Author(s) -
Akiyama Toru,
Sakaguchi Ryohei,
Nakamura Kohji,
Ito Tomonori
Publication year - 2017
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201600694
Subject(s) - dislocation , semiconductor , materials science , condensed matter physics , electronic structure , density functional theory , threading (protein sequence) , enhanced data rates for gsm evolution , nitride , band gap , chemistry , computational chemistry , nanotechnology , physics , optoelectronics , telecommunications , biochemistry , layer (electronics) , protein structure , computer science
The 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 Al0.3 Ga0.7 N and In0.2 Ga0.8 N 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.