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Title: Investigation of vacancy defects and substitutional doping in AlSb monolayer with double layer honeycomb structure: A first-principles calculation
Authors: Bafekry, A.
Faraji, M.
Karbasizadeh, S.
Jappor, H. R.
Sarsari, I. Abdolhosseini
Ghergherehchi, M.
Gogova, D.
Keywords: AlSb monolayer
atomic doping
double layer honeycomb structure
first-principles calculation
two-dimensional material
vacancy defects
Aluminum compounds
Boron compounds
Electronic properties
Honeycomb structures
III-V semiconductors
Magnesium compounds
Point defects
Alsb monolayer
Atomic doping
Double layer honeycomb structure
Double layers
Experimental knowledge
First principle calculations
Formation energies
Two-dimensional materials
Vacancy Defects
Issue Date: 2022
Publisher: IOP Publishing Ltd
Abstract: The experimental knowledge of the AlSb monolayer with double layer honeycomb structure is largely based on the recent publication (Le Qin et al 2021 ACS Nano 15 8184), where this monolayer was recently synthesized. Therefore, the aim of our research is to consequently explore the effects of substitutional doping and vacancy point defects on the electronic and magnetic properties of the novel hexagonal AlSb monolayer. Besides experimental reports, the phonon band structure and cohesive energy calculations confirm the stability of the AlSb monolayer. Its direct bandgap has been estimated to be 0.9 eV via the hybrid functional method, which is smaller than the value of 1.6 eV of bulk material. The majority of vacancy defects and substitutional dopants change the electronic properties of the AlSb monolayer from semiconducting to metallic. Moreover, the MgSb impurity has demonstrated the addition of ferromagnetic behavior to the material. It is revealed through the calculation of formation energy that in Al-rich conditions, the vacant site of VSb is the most stable, while in Sb-rich circumstances the point defect of VAl gets the title. The formation energy has also been calculated for the substitutional dopants, showing relative stability of the defected structures. We undertook this theoretical study to inspire many experimentalists to focus their efforts on AlSb monolayer growth incorporating different impurities. It has been shown here that defect engineering is a powerful tool to tune the properties of novel AlSb two-dimensional monolayer for advanced nanoelectronic applications. © 2021 IOP Publishing Ltd.
ISSN: 0953-8984
Appears in Collections:Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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