Two-dimensional (2D) Janus-type materials XMoSiN2 (X = S, Se or Te) are characterized by high values of binding energy and strong built-it field allowing the separation of generated electron-hole pairs within a single layer. These 2D materials are promising for photovoltaic applications. In this work, nanotubes of small diameters based on 2D Janus-type materials SMoSiN2, constructed and optimized, are considered in the framework of modeling. Using density functional theory calculations, the band structures and optical absorption spectra of these nanotubes with different chalcogen arrangements have been obtained. For the considered structures, a wide region of absorption of short-wavelength radiation is observed under tube deformation ε = 12.46 %. XMoSiN2 Janus-type nanotubes act as semiconductors, the electronic and optical properties of which can be controlled by tube deformation.
1. Chemical vapor deposition of layered two-dimensional MoSi2N4 materials / Y.-L. Hong, Z. Liu, L. Wang et al. // Science. 2020. Vol. 369. Iss. 6504. P. 670–674. https://doi.org/10.1126/science.abb7023
2. Strain-induced semiconductor to metal transition in MA2Z4 bilayers (M = Ti, Cr, Mo; A = Si; Z = N, P) / H. Zhong, W. Xiong, P. Lv et al. // Phys. Rev. B. 2021. Vol. 103. Iss. 8. Art. ID: 085124. https://doi.org/ 10.1103/PhysRevB.103.085124
3. Sibatov R. T., Meftakhutdinov R. M., Kochaev A. I. Asymmetric XMoSiN2 (X = S, Se, Te) monolayers as novel promising 2D materials for nanoelectronics and photovoltaics // Applied Surface Science. 2022. Vol. 585. Art. No. 152465. https://doi.org/10.1016/j.apsusc.2022.152465
4. QuantumATK: An integrated platform of electronic and atomic-scale modelling tools / S. Smidstrup, T. Markussen, P. Vancraeyveld et al. // J. Phys.: Condens. Matter. 2019. Vol. 32. No. 1. Art. No. 015901. https://doi.org/10.1088/1361-648X/ab4007
5. The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table / M. J. van Setten, M. Giantomassi, E. Bousquet et al. // Computer Physics Communications. 2018. Vol. 226. P. 39–54. https://doi.org/10.1016/j.cpc.2018.01.012
6. Perdew J. P., Burke K., Ernzerhof M. Generalized gradient approximation made simple // Phys. Rev. Lett. 1996. Vol. 77. Iss. 18. P. 3865–3868. https://doi.org/10.1103/PhysRevLett.77.3865
7. First-principles study on the structural properties of 2D MXene SnSiGeN4 and its electronic properties under the effects of strain and an external electric field / V. D. Dat, T. V. Vu, A. A. Lavrentyev et al. // RSC Adv. 2022. Vol. 12. Iss. 45. P. 29113–29123. https://doi.org/10.1039/D2RA05265B
8. Novel Janus MoSiGeN4 nanosheet: Adsorption behaviour and sensing performance for NO and NO2 gas molecules / Y. Weng, X. Ma, G. Yuan et al. // RSC Adv. 2022. Vol. 12. Iss. 38. P. 24743–24751. https://doi.org/10.1039/D2RA03957E