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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
Issue Date: 2022
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.
ISSN: 0169-4332
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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