PSI - Issue 65

Svetlana V. Ustiuzhanina et al. / Procedia Structural Integrity 65 (2024) 295–301 Ustiuzhanina S.V. et al. / Structural Integrity Procedia 00 (2024) 000–000

5

299

Fig. 4. Top and side views of the spatial structure of wave functions in VBM and CBM for the Zn 2 (V,Nb,Ta)N 3 . (a) The isosurface of 0.003 e Å -3 is adopted. The top view of ELF of pure (b) and SV N -containing (c) Zn 2 (V,Nb,Ta)N 3 monolayers. The isosurface value of 0.60 is adopted.

4. Conclusion

In conclusion, it has been shown that Zn 2 (V,Nb,Ta)N 3 monolayer is inert to N 2 and CO 2 gas molecules, while strongly interact with NH 3 , NO and NO 2 gas molecules and H 2 O. This indicates high stability of these monolayers towards oxidation. On the other hand, NH 3 , NO and NO 2 may significantly alter the electronic properties of the Zn 2 (V,Nb,Ta)N 3 monolayers due to the formation of local dipoles on their surface. It has also been shown that Zn 2 (V,Nb,Ta)N 3 monolayers may possess high electron mobility due to a strong CBM delocalization in the out-of plane direction. In addition, single vacancy defects in Zn 2 (V,Nb,Ta)N 3 monolayers can create a trapped electron pair, which may enhance the conductivity of Zn 2 (V,Nb,Ta)N 3 monolayers. Acknowledgements The work was supported by the Ministry of Science and Higher Education of the Russian Federation within the framework of the state task of Ufa University of Science and Technology (No. 075-03-2024-123/1) of the Youth Research Laboratory “Metals and Alloys under Extreme Impacts”. The authors acknowledge the Joint Supercomputer Center of the Russian Academy of Sciences for computational resources. Abbasi, A., Abdelrasoul A., Sardroodi, J.J., 2019. Adsorption of CO and NO molecules on Al, P and Si embedded MoS 2 nanosheets investigated by DFT calculations. Adsorption 25, 1001–1017. Abbasi, A., Sardroodi, J.J., 2017. Adsorption of gases on B 12 N 12 and Al 12 N 12 nanocages. New J. Chem. 41, 12569-12580. Anikeeva, M., Albrecht, M., Mahler, F. et al. 2019. Role of hole confinement in the recombination properties of InGaN quantum structures. Sci Rep. 9, 9047. Baimova, J. A.; Korznikova, E. A.; Lobzenko, I. P.; Dmitriev, S. V. 2015 Discrete Breathers in Carbon and Hydrocarbon Nanostructures. Reviews on Advanced Materials Science 42 (1), 68–82. Cai, Y., Zhou, H., Zhang, G., Zhang, Y.-W., 2016. Modulating carrier density and transport properties of MoS 2 by organic molecular doping and defect engineering. Chem. Mater. 28(23), 8611-8621. Cai, Y., Chen, Sh., Gao, J., Zhang, G., Zhang, Y.-W., 2019. Evolution of intrinsic vacancies and prolonged lifetimes of vacancy clusters in black phosphorene. Nanoscale 11, 20987-20995. Chen, H., Yan, H., Cai, Y., 2022. Effects of defect on work function and energy alignment of PbI 2 : implications for solar cell applications. Chem. Mater. 34 (3), 1020-1029. Chen, Y., Fang, F., Zhang, N., 2024. Advance in additive manufacturing of 2D materials at the atomic and close-to-atomic scale. npj 2D Mater. Appl. 8, 17. Chumakova, L. S., Bakulin, A. V., Kulkova, S. E., 2022. Electronic structure and mechanical properties of Ti 5 Si 3 . J. Exp. Theor. Phys. 134, 743. References