The discovery of novel nanomaterials with outstanding functionality remains paramount for continuous technological advancements. Recently, significant attention has been paid to a family of zinc-based ternary nitrides¹. For instance, a comprehensive computational study demonstrated hundreds of new (meta)stable ternary nitrides².

Using ab initio modeling simulations, novel ternary nitride Zn₂(V, Nb, Ta)N₃ monolayers are predicted. A mechanism for the formation of the Zn₂(V, Nb, Ta)N₃ monolayers is evaluated using ab initio molecular dynamics to facilitate their the chemical vapor deposition.

The predicted Zn₂(V, Nb, Ta)N₃ monolayers reflect light in the far-infrared and infrared regions from 0.1 to 1.65 eV and absorb light in the visible range. The maximum absorption values reach 16.06%, 17.46%, and 17.72% for the Zn₂VN₃, Zn₂NbN₃, and Zn₂TaN₃ monolayers, respectively. Moreover, the Zn₂VN monolayer possesses the highest strength and elasticity. In addition, the Zn₂VN₃ monolayer is the most stable in moist environments and is less reactive towards atmospheric N-containing gas molecules. It is also found that there is a local surface dipole at the interface between the Zn₂(V, Nb, Ta)N₃ monolayers and the NH₃, NO, and NO₂ molecules, which affects their functionality.

In conclusion, the Zn₂VN₃ monolayer is the most promising for application in solar energy devices, such as for blocking layers in tandem solar cells. The discovered high sensitivity towards NH₃, NO, and NO₂ molecules and reversibility of the Zn₂TaN₃ monolayers make it promising for application in molecular sensing.

Acknowledgements. S.V.U. was supported by the State Assignment of the IMSP RAS. A.A.K. was supported by the Russian Science Foundation, grant No. 23-73-01001, https://rscf.ru/en/project/23-73-01001/.

References

1. S. Zhuk, S. Siol, Appl. Surf. Sci. 601, 154172, 2022.
2. W. Sun, et al. Nat. Mater. 18, 732−739, 2019.