Rasander, M;
Quirk, JB;
Wang, T;
Mathew, S;
Davies, R;
Palgrave, RG;
Moram, MA;
(2017)
Structure and lattice dynamics of the wide band gap semiconductors MgSiN2 and MgGeN2.
Journal of Applied Physics
, 122
(8)
, Article 085705. 10.1063/1.4985775.
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Abstract
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.
| Type: | Article |
|---|---|
| Title: | Structure and lattice dynamics of the wide band gap semiconductors MgSiN2 and MgGeN2 |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.4985775 |
| Publisher version: | https://doi.org/10.1063/1.4985775 |
| Language: | English |
| Additional information: | This is the published version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10037735 |
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