Structural, electronic and optical properties of II–IV–N 2 compounds (II = Be, Zn; IV = Si, Ge)

A detailed study of structural, electronic and optical properties of II–IV–N 2 ternary compounds (II = Be, Zn; IV = Si, Ge) has been performed by means of ab initio density functional theory calculations. The germanium containing compounds were found to be direct‐gap semiconductors with gaps of 3.37...

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Published in:physica status solidi (b) 2008-01, Vol.245 (1), p.142-148
Main Authors: Shaposhnikov, V. L., Krivosheeva, A. V., Arnaud D'Avitaya, F., Lazzari, J.‐L., Borisenko, V. E.
Format: Article
Language:English
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Summary:A detailed study of structural, electronic and optical properties of II–IV–N 2 ternary compounds (II = Be, Zn; IV = Si, Ge) has been performed by means of ab initio density functional theory calculations. The germanium containing compounds were found to be direct‐gap semiconductors with gaps of 3.37 eV and 1.67 eV for BeGeN 2 and ZnGeN 2 , respectively, with oscillator strength of direct transition comparable to GaN. Two other silicon containing compounds are characterized by indirect gaps of 5.19 (3.32) eV for BeSiN 2 (ZnSiN 2 ). Crystal structure being orthorhombic and lattice parameters for BeSiN 2 and ZnSiN 2 are in good agreement with the available experimental data. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
ISSN:0370-1972
1521-3951
DOI:10.1002/pssb.200743400