Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/6210
Full metadata record
DC FieldValueLanguage
dc.contributor.authorBafekry, A.-
dc.contributor.authorFaraji, M.-
dc.contributor.authorFadlallah, M. M.-
dc.contributor.authorZiabari, A. Abdolahzadeh-
dc.contributor.authorKhatibani, A. Bagheri-
dc.contributor.authorFeghhi, S. A. H.-
dc.contributor.authorGogova, D.-
dc.date.accessioned2021-09-11T15:35:18Z-
dc.date.available2021-09-11T15:35:18Z-
dc.date.issued2021en_US
dc.identifier.issn0169-4332-
dc.identifier.issn1873-5584-
dc.identifier.urihttps://doi.org/10.1016/j.apsusc.2021.150326-
dc.identifier.urihttps://hdl.handle.net/20.500.11851/6210-
dc.description.abstractThe adsorption of various environmental gas molecules, including H-2, N-2, CO, CO2, O-2, NO, NO2, SO2 H2O, H2S, NH3 and CH4, on the surface of the recently synthesized two dimensional MoSi2N4 (MSN) monolayer has been investigated by means of spin-polarized first-principles calculations. The most stable adsorption configuration, adsorption energy, and charge transfer have been computed. Due to the weak interaction between molecules studied with the MSN monolayer surface, the adsorption energy is small and does not yield any significant distortion of the MSN lattice, i.e., the interaction between the molecules and MSN monolayer surface is physisorption. We find that all molecules are physisorbed on the MSM surface with small charge transfer, acting as either charge acceptors or donors. The MSN monolayer is a semiconductor with an indirect band gap of 1.79 eV. Our theoretical estimations reveal that upon adsorption of H-2, N-2, CO, CO2, NO, H2O, H2S, NH3 and CH4 molecules, the semiconducting character of MSN monolayer is preserved and the band gap value is decreased to similar to 1.5 eV. However, the electronic properties of the MSN monolayer can be significantly altered by adsorption of O-2, NO and SO2, and a spin polarization with magnetic moments of 2, 1, 2 mu(B), respectively, can be introduced. Furthermore, we demonstrate that the band gap and the magnetic moment of adsorbed MSN monolayer can be significantly modulated by the concentration of NO and SO2 molecules. As the concentration of NO2 molecule increases, the magnetic moment increase from 1 mu(B) to 2 and 3 mu(B). In the case of the SO2 molecule with increasing of concentration, the band gap decreases from 1.2 eV to 1.1 and 0.9 eV. Obviously, our theoretical studies indicate that MSN monolayer-based sensor has a high application potential for O-2, NO, NO2 and SO2 detection.en_US
dc.description.sponsorshipNational Research Foundation of KoreaNational Research Foundation of Korea [NRF-2015M2B2A4033123]en_US
dc.description.sponsorshipThis work was supported by the National Research Foundation of Korea (NRF-2015M2B2A4033123).en_US
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.relation.ispartofApplied Surface Scienceen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectMoSi2N4 monolayeren_US
dc.subjectAdsorption of moleculesen_US
dc.subjectElectronic and magnetic propertiesen_US
dc.subjectDensity functional theoryen_US
dc.titleAdsorption of habitat and industry-relevant molecules on the MoSi2N4 monolayeren_US
dc.typeArticleen_US
dc.departmentFaculties, Faculty of Engineering, Department of Material Science and Nanotechnology Engineeringen_US
dc.departmentFakülteler, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümütr_TR
dc.identifier.volume564en_US
dc.identifier.wosWOS:000675534500002en_US
dc.identifier.scopus2-s2.0-85108604061en_US
dc.institutionauthorFaraji, Mehrdad-
dc.identifier.doi10.1016/j.apsusc.2021.150326-
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.scopusqualityQ1-
item.cerifentitytypePublications-
item.grantfulltextnone-
item.openairetypeArticle-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.fulltextNo Fulltext-
item.languageiso639-1en-
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
Show simple item record

CORE Recommender

WEB OF SCIENCETM
Citations

18
checked on Sep 24, 2022

Page view(s)

18
checked on Dec 26, 2022

Google ScholarTM

Check

Altmetric


Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.