Electronic structure of the high and low pressure polymorphs of MgSiN2
File(s)1605.00500v1.pdf (2.51 MB)
Accepted version
Author(s)
Råsander, M
Moram, MA
Type
Journal Article
Abstract
We have performed density functional calculations on the group II–IV nitride MgSiN2. At a pressure of about 20 GPa the ground state wurtzite derived MgSiN2 structure (LP-MgSiN2) transforms into a rock-salt derived structure (HP-MgSiN2) in agreement with previous theoretical and experimental studies. Both phases are wide band gap semiconductors with indirect band gaps at equilibrium of 5.58 eV (LP-MgSiN2) and 5.87 eV (HP-MgSiN2), respectively. As the pressure increases, the band gaps become larger for both phases, however, the band gap in LP-MgSiN2 increases faster than the gap in HP-MgSiN2 and with a high enough pressure the band gap in LP-MgSiN2 becomes larger than the band gap in HP-MgSiN2.
Date Issued
2016-08-12
Date Acceptance
2016-07-13
Citation
Materials Research Express, 2016, 3 (8)
ISSN
2053-1591
Publisher
IOP Publishing
Journal / Book Title
Materials Research Express
Volume
3
Issue
8
Copyright Statement
© 2016 IOP Publishing Ltd
Sponsor
The Leverhulme Trust
Grant Number
RL-2012-007
Subjects
cond-mat.mtrl-sci
Publication Status
Published
Article Number
085902