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https://hdl.handle.net/20.500.11851/8680
Title: | Two-Dimensional Xy Monolayers (x = Al, Ga, In; Y = N, P, As) With a Double Layer Hexagonal Structure: a First-Principles Perspective | Authors: | Faraji, M. Bafekry, A. Fadlallah, Mohamed M. Jappor, H. R. Ghergherehchi, M. Nguyen, Chuong V. |
Keywords: | Double layer hexagonal structure Janus monolayers Electronic and optical properties First-principles study Optical-Properties Electronic-Properties Insb |
Publisher: | Elsevier | Source: | Faraji, M., Bafekry, A., Fadlallah, M. M., Jappor, H. R., Nguyen, C. V., & Ghergherehchi, M. (2022). Two-dimensional XY monolayers (X= Al, Ga, In; Y= N, P, As) with a double layer hexagonal structure: A first-principles perspective. Applied Surface Science, 590, 152998. | Abstract: | In this paper, we systematically investigate the structural, mechanical, optical and electronic properties of novel two-dimensional XY (X = Al, Ga, In; Y = N, P, As) monolayers in the double layer hexagonal structure (DLHS) using first-principles calculations. Our calculations show that single-layers of XY are stable, with the exception of GaP monolayer, which is unstable with its phonon spectrum containing negative frequencies. Also, the linear elastic parameters confirm the Born conditions for mechanical stability of XY monolayers and they are brittle structures. Most XY monolayers have indirect semiconductor characteristics with band gaps of 3.54 eV, 1.78 eV, 0.18 eV, 1.68 eV and 1.28 eV for AlN, GaN, InN, AlP, and AlAs monolayers. However the GaAs monolayer has a metallic character. The optical results indicate the InN and AlAs monolayers have ability to absorb the visible light spectra. We expect that our findings will point the way forward for the use of these structures in microelectronics and optoelectronics devices. | URI: | https://doi.org/10.1016/j.apsusc.2022.152998 https://hdl.handle.net/20.500.11851/8680 |
ISSN: | 0169-4332 1873-5584 |
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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