Abstract
The behavior of ternary nitrides MgSnN 2 and ZnSnN 2 were computationally explored under uniaxial compressions in [100] direction. It was found that at 20 GPa MgSnN 2 transforms from the P n a 2 1 structure into a Pnma phase, while this new phase can remain with compression fully released. Similar phase transition was observed for ZnSnN 2 at 41 GPa, while the high pressure phase will recover to the original lattice when compression is removed. In addition, the band gap increases along with an enhancing compression in the investigated pressure range for MgSnN 2 , accompanied with a sudden increase at the critical point of the phase transition. While for ZnSnN 2 , it shows a drop at the phase transition and continues to decrease with even larger compression. The light absorption will basically be suppressed for MgSnN 2 and ZnSnN 2 in visible and near ultraviolet region under compression, while enhanced at high frequency above 14 eV. Moreover, the metastable Pnma phase of MgSnN 2 is studied at ambient conditions and shows promising conductive properties, comparing to the P n a 2 1 structure.
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