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Interatomic potential calculations of III(Al, In)–N planar defects with a III‐species environment approach
Author(s) -
Kioseoglou J.,
Komninou Ph.,
Karakostas Th.
Publication year - 2008
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.200844122
Subject(s) - wurtzite crystal structure , planar , interatomic potential , lattice (music) , lattice constant , electronic structure , metal , materials science , plane (geometry) , chemistry , crystallography , condensed matter physics , computational chemistry , geometry , physics , molecular dynamics , mathematics , diffraction , computer science , quantum mechanics , computer graphics (images) , hexagonal crystal system , acoustics , metallurgy
III–N compound semiconductors are nowadays widely used in electronic device technology. Due to the complexity of their structures planar and linear defects may have various atomic configurations. Since in the wurtzite structure of AlN and InN the second‐neighbor distance is very close to the stable “metallic” Al–Al and In–In distances respectively, a III‐species environment approach based on a Tersoff empirical bond order interatomic potential is developed in which the cut‐off distance for Al–Al and In–In interactions is tuned. In particular, the work is focused on two issues: the development of an approach for the calculation of defected structures in III‐nitrides and the application of this method on a series of planar defects in wurtzite structure. Various structural and energy‐related conclusions are drawn that are attributed to the complexity of the III–III metal type and N–N interactions in connection with the difference of the lattice parameters and the elastic constants. Molecular dynamic simulations are led to the conclusion that structural transformations may also occur. The Austerman–Gehman and Holt models for the inversion domain boundary (IDB) on the (10 $ \bar 1 $ 0) plane are higher in energy than the IDB* model of Northrup, Neugebauer, and Romano. The model of Blank et al. for the translation domain boundary (TDB) on the {1 $ \bar 2 $ 10} plane is unstable with respect to Drum's model. The Austerman model for the IDB on the {1 $ \bar 2 $ 10} plane is unstable with respect to the IDB* model appropriate for this plane. The Austerman {10 $ \bar 1 $ 0} IDB model is recognized as a strong candidate, among the IDB atomic configurations. Moreover, models for IDBs on {10 $ \bar 1 $ 0} planes in which the boundary plane intersects two bonds (type‐2 models) are less stable than models in which the boundary plane intersects one bond (type‐1 models), in all cases considered. It is confirmed that the III‐species environment approach describes the “wrong”‐bonded defect local configuration structures more realistically with respect to the standard approach. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)