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

Mikael Råsander; Michelle A. Moram

doi:10.1088/2053-1591/3/8/085902

paper

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

arXiv:1605.00500 · doi:10.1088/2053-1591/3/8/085902

Abstract

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

7 pages, 8 figures

Electronic structure of the high and low pressure polymorphs of MgSiN2​

Abstract

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