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Deep‐Level Defects and Impurities in InGaN Alloys
Author(s) -
Wickramaratne Darshana,
Dreyer Cyrus E.,
Shen Jimmy-Xuan,
Lyons John L.,
Alkauskas Audrius,
Van de Walle Chris G.
Publication year - 2020
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.201900534
Subject(s) - impurity , materials science , indium , crystallographic defect , valence (chemistry) , density functional theory , condensed matter physics , hybrid functional , band gap , charge density , conduction band , alloy , chemical physics , atomic physics , chemistry , optoelectronics , computational chemistry , electron , physics , metallurgy , organic chemistry , quantum mechanics
In this study, density functional theory calculations with a hybrid functional are used to examine the charge‐state transition levels of native point defects and impurities in InGaN alloys, with the goal of identifying centers that play a role in defect‐assisted recombination. Explicit alloy calculations are used to monitor the dependence of defect levels on indium content and distribution of In atoms. The relative shift (or lack thereof) of the charge‐state transition levels of the different defects is explained by the atomic character of the defect state and whether it is derived from valence‐band or conduction‐band states of the host material or acts as an atomic‐like impurity. The various possible atomic configurations of In and Ga cations for a given composition of InGaN lead to a distribution of charge‐state transition levels. Defects on the nitrogen site lead to a larger spread in levels compared with defects on the cation site.