English

Electronic structure of the high and low pressure polymorphs of MgSiN$_{2}$

Materials Science 2016-12-02 v1

Abstract

We have performed density functional calculations on the group II-IV nitride MgSiN2_{2}. At a pressure of about 20~GPa the ground state wurtzite derived MgSiN2_{2} structure (LP-MgSiN2_{2}) transforms into a rock-salt derived structure (HP-MgSiN2_{2}) 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_{2}) and 5.87 eV (HP-MgSiN2_{2}), respectively. As the pressure increases, the band gaps become larger for both phases, however, the band gap in LP-MgSiN2_{2} increases faster than the gap in HP-MgSiN2_{2} and with a high enough pressure the band gap in LP-MgSiN2_{2} becomes larger than the band gap in HP-MgSiN2_{2}.

Keywords

Cite

@article{arxiv.1605.00500,
  title  = {Electronic structure of the high and low pressure polymorphs of MgSiN$_{2}$},
  author = {Mikael Råsander and Michelle A. Moram},
  journal= {arXiv preprint arXiv:1605.00500},
  year   = {2016}
}

Comments

7 pages, 8 figures