A novel ternary nitride semiconductor,
CaSnN2, with
a layered rock-salt-type structure (R3̅m) was synthesized via a high-pressure metathesis reaction.
The properties and structures of II-Sn-N2 (II = Ca, Mg,
Zn) semiconductors were also systematically studied, and the differences
among them were revealed by comparison. These semiconductor materials
showed a rock-salt- or wurtzite-type structure depending on the combined
effect of the synthetic conditions and the characteristics of the
group II elements. Additionally, the rock-salt-type structures of
CaSnN2 and MgSnN2 (i.e., the ambient-pressure
phase) were different from those predicted using first-principles
calculations. Further, on the basis of first-principles calculations
and consideration of the pressure effect, the recovered CaSnN2 sample showed an R3̅m structure. CaSnN2 and MgSnN2 showed a band
gap of 2.3–2.4 eV, which is suitable for overcoming the green-light-gap
problem. These semiconductors also showed a strong cathode luminescence
peak at room temperature, and generalized gradient approximation (GGA)
calculations revealed that CaSnN2 has a direct band gap.
These inexpensive and nontoxic semiconductors (II-Sn-N2 semiconductors (II = Ca, Mg, Zn)), with mid band gaps are required
as pigments to replace cadmium-based materials. They can also be used
in emitting devices and as photovoltaic absorbers, replacing In
x
Ga1–x
N
semiconductors.