MoSi2N4 single-layer: a novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties
Asadollah Bafekry,Asadollah Bafekry,M. Faraji,D.M. Hoat,Masoud Shahrokhi,Mohamed M. Fadlallah,Fazel Shojaei,Seyed Amir Hossein Feghhi,M. Ghergherehchi,D. Gogova +9 more
TLDR
In this article, the structural, mechanical, thermal, electronic and optical properties of the MoSi2N4 monolayer were investigated, and the first absorption peak for in-plane polarization was located in the visible range of the spectrum, which is a promising candidate for advanced optoelectronic nanodevices.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 ∼30%, while the Poisson’s ratio increases by ∼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.read more
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2D Heterostructures for Ubiquitous Electronics and Optoelectronics: Principles, Opportunities, and Challenges.
TL;DR: In this article , a comprehensive review of representative 2D materials, general fabrication methods, and characterization techniques and the vital role of the physical parameters affecting the quality of 2D heterostructures are discussed.
Journal ArticleDOI
Tunable electronic and magnetic properties of MoSi2N4 monolayer via vacancy defects, atomic adsorption and atomic doping
Asadollah Bafekry,Asadollah Bafekry,M. Faraji,Mohamed M. Fadlallah,A. Bagheri Khatibani,Ali Abdolahzadeh Ziabari,M. Ghergherehchi,Sh. Nedaei,S. Farjami Shayesteh,D. Gogova +9 more
TL;DR: In this paper, the effect of different types of point defects on the structural, electronic, and magnetic properties of the two dimensional MoSi2N4 (MSN) monolayer was studied.
Journal ArticleDOI
Efficient Ohmic contacts and built-in atomic sublayer protection in MoSi2N4 and WSi2N4 monolayers
Qianqian Wang,Liemao Cao,Shi-Jun Liang,Weikang Wu,Weikang Wu,Guangzhao Wang,Ching Hua Lee,Wee-Liat Ong,Wee-Liat Ong,Hui Ying Yang,Lay Kee Ang,Shengyuan A. Yang,Yee Sin Ang +12 more
TL;DR: In this paper, the authors show that MoSi2N4 and WSiN4 monolayers exhibit strongly suppressed Fermi level pinning effect which reduces the tunability of the Schottky barrier height (SBH) and degrades the performance of 2D semiconductor devices.
Journal ArticleDOI
A van der Waals heterostructure of MoS2/MoSi2N4: a first-principles study
Asadollah Bafekry,Asadollah Bafekry,M. Faraji,A. Abdollahzadeh Ziabari,Mohamed M. Fadlallah,Chuong V. Nguyen,M. Ghergherehchi,Seyed Amir Hossein Feghhi +7 more
TL;DR: In this paper, the structural, electronic and optical properties of the MoS2/MoSi2N4 heterostructure (HTS) were investigated, and it was shown that the HTS structure can enhance the absorption of light spectra not only in the ultraviolet region but also in the visible region.
Journal ArticleDOI
Adsorption of habitat and industry-relevant molecules on the MoSi2N4 monolayer
Asadollah Bafekry,Asadollah Bafekry,M. Faraji,Mohamed M. Fadlallah,Ali Abdolahzadeh Ziabari,A. Bagheri Khatibani,Seyed Amir Hossein Feghhi,M. Ghergherehchi,Daniela Gogova +8 more
TL;DR: In this paper, a spin-polarized first-principles analysis of the MSN monolayer surface was performed and the most stable configuration, adsorption energy, and charge transfer have been computed.
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