Please use this identifier to cite or link to this item:
https://hdl.handle.net/20.500.11851/7090
Title: | Mosi2n4 Single-Layer: a Novel Two-Dimensional Material With Outstanding Mechanical, Thermal, Electronic and Optical Properties | Authors: | Bafekry, A. Faraji, M. Hoat, D. M. Shahrokhi, M. Fadlallah, M. M. Shojaei, F. Gogova, D. |
Keywords: | two-dimensional materials beyond graphene optical properties study theory and applications DFT Thermal electronic and photocatalytic properties |
Publisher: | IOP Publishing Ltd | Abstract: | Very recently, the 2D form of MoSi2N4 has been successfully fabricated (Hong et al 2020 Science 369 670). Motivated by these recent experimental results, we investigate the structural, mechanical, thermal, electronic and optical properties of the MoSi2N4 monolayer. The mechanical study confirms the stability of the MoSi2N4 monolayer. The Young's modulus decreases by similar to 30%, while the Poisson's ratio increases by similar to 30% compared to the corresponding values of graphene. In addition, the MoSi2N4 monolayer's work function is very similar to that of phosphorene and MoS2 monolayers. The electronic structure shows that the MoSi2N4 monolayer is an indirect semiconductor with a band gaps of 1.79 (2.35) eV using the GGA (HSE06) functional. The thermoelectric performance of the MoSi2N4 monolayer has been revealed and a figure of merit slightly larger than unity at high temperatures is calculated. The optical analysis shows that the first absorption peak for in-plane polarization is located in the visible range of the spectrum, therefore, the MoSi2N4 monolayer is a promising candidate for advanced optoelectronic nanodevices. In summary, the fascinating MoSi2N4 monoloayer is a promising 2D material for many applications due to its unique physical properties. | URI: | https://doi.org/10.1088/1361-6463/abdb6b https://hdl.handle.net/20.500.11851/7090 |
ISSN: | 0022-3727 1361-6463 |
Appears in Collections: | Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
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