We have determined the structural and lattice dynamical properties of the orthorhombic, wide band gap semiconductors MgSiN2 and MgGeN2 using density functional theory. In addition, we present the structural properties and Raman spectra of MgSiN2 powder. The structural properties and lattice dynamics of the orthorhombic systems are compared to those of wurtzite AlN. We find clear differences in the lattice dynamics between MgSiN2, MgGeN2 and AlN, for example, we find that the highest phonon frequency in MgSiN2 is about 100 cm−1 higher than the highest frequency in AlN, and that MgGeN2 is much softer. We also provide the Born effective charge tensors and dielectric tensors of MgSiN2, MgGeN2 and AlN. Phonon related thermodynamic properties, such as the heat capacity and the entropy, have also been evaluated and are found to be in very good agreement with available experimental results.
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28 August 2017
Research Article|
August 30 2017
Structure and lattice dynamics of the wide band gap semiconductors MgSiN2 and MgGeN2
M. Råsander
;
M. Råsander
a)
1
Department of Materials, Imperial College London
, Exhibition Road, SW7 2AZ London, United Kingdom
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J. B. Quirk
;
J. B. Quirk
1
Department of Materials, Imperial College London
, Exhibition Road, SW7 2AZ London, United Kingdom
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T. Wang;
T. Wang
1
Department of Materials, Imperial College London
, Exhibition Road, SW7 2AZ London, United Kingdom
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S. Mathew;
S. Mathew
2
Department of Chemistry, University College London
, Gordon Street, WC1H 0AJ London, United Kingdom
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R. Davies;
R. Davies
1
Department of Materials, Imperial College London
, Exhibition Road, SW7 2AZ London, United Kingdom
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R. G. Palgrave;
R. G. Palgrave
2
Department of Chemistry, University College London
, Gordon Street, WC1H 0AJ London, United Kingdom
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M. A. Moram
M. A. Moram
1
Department of Materials, Imperial College London
, Exhibition Road, SW7 2AZ London, United Kingdom
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a)
Electronic mail: m.rasander@imperial.ac.uk
J. Appl. Phys. 122, 085705 (2017)
Article history
Received:
May 16 2017
Accepted:
August 11 2017
Citation
M. Råsander, J. B. Quirk, T. Wang, S. Mathew, R. Davies, R. G. Palgrave, M. A. Moram; Structure and lattice dynamics of the wide band gap semiconductors MgSiN2 and MgGeN2. J. Appl. Phys. 28 August 2017; 122 (8): 085705. https://doi.org/10.1063/1.4985775
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