“The microstructure and interfaces of intermediate layers in sapphire bicrystals”. Vasiliev AL, Stepantsov EA, Ivanov ZG, Verbist K, Van Tendeloo G, Olsson E, Applied surface science 119, 215 (1997)
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.387
Times cited: 2
|
“Theoretical aspects of graphene-like group IV semiconductors”. Houssa M, van den Broek B, Scalise E, Ealet B, Pourtois G, Chiappe D, Cinquanta E, Grazianetti C, Fanciulli M, Molle A, Afanas’ev VV, Stesmans A;, Applied surface science 291, 98 (2014). http://doi.org/10.1016/j.apsusc.2013.09.062
Abstract: Silicene and germanene are the silicon and germanium counterparts of graphene, respectively. Recent experimental works have reported the growth of silicene on (1 1 1)Ag surfaces with different atomic configurations, depending on the growth temperature and surface coverage. We first theoretically study the structural and electronic properties of silicene on (1 1 1) Ag surfaces, focusing on the (4 x 4) silicene/Ag structure. Due to symmetry breaking in the silicene layer (nonequivalent number of top and bottom Si atoms), the corrugated silicene layer, with the Ag substrate removed, is predicted to be semiconducting, with a computed energy bandgap of about 0.3 eV. However, the hybridization between the Si 3p orbitals and the Ag 5s orbital in the silicene/(1 1 1)Ag slab model leads to an overall metallic system, with a distribution of local electronic density of states, which is related to the slightly disordered structure of the silicene layer on the (1 1 1)Ag surface. We next study the interaction of silicene and germanene with different hexagonal non-metallic substrates, namely ZnS and ZnSe. On reconstructed (0 0 0 1)ZnS or ZnSe surfaces, which should be more energetically stable for very thin layers, silicene and germanene are found to be semiconducting. Remarkably, the nature and magnitude of their energy bandgap can be controlled by an out-of-plane electric field, an important finding for the potential use of these materials in nanoelectronic devices. (C) 2013 Elsevier B. V. All rights reserved.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.387
Times cited: 20
DOI: 10.1016/j.apsusc.2013.09.062
|
“Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures”. Bafekry A, Akgenc B, Shayesteh SF, Mortazavi B, Applied Surface Science 505, 144450 (2020). http://doi.org/10.1016/J.APSUSC.2019.144450
Abstract: In this paper, we explore the electronic properties of C3N, C3N4 and C4N3 and graphene (Gr) van der Waals heterostructures by conducing extensive first-principles calculations. The acquired results show that these heterostructures can show diverse electronic properties, such as the metal (Gr on C3N), semiconductor with narrow band gap (Gr on C3N4) and ferromagnetic-metal (Gr on C4N3). We furthermore explored the effect of vacancies, atom substitution, topological, antisite and Stone-Wales defects on the structural and electronic properties of considered heterostructures. Our results show that the vacancy defects introduce localized states near the Fermi level and create a local magnetic moment. The Gr/C3N heterostructures with the single and double vacancy defects exhibit a ferromagnetic-metal, while Stone-Wales defects show an indirect semiconductor with the band gap of 0.2 eV. The effects of adsorption and insertion of O, C, Be, Cr, Fe and Co atoms on the electronic properties of Gr/C3N have been also elaborately studied. Our results highlight that the electronic and magnetic properties of garphene/carbon-nitride lateral heterostructures can be effectively modified by point defects and impurities.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 6.7
Times cited: 26
DOI: 10.1016/J.APSUSC.2019.144450
|
“Tunable electronic and magnetic properties of MoSi₂N₄, monolayer via vacancy defects, atomic adsorption and atomic doping”. Bafekry A, Faraji M, Fadlallah MM, Khatibani AB, Ziabari A abdolahzadeh, Ghergherehchi M, Nedaei S, Shayesteh SF, Gogova D, Applied Surface Science 559, 149862 (2021). http://doi.org/10.1016/J.APSUSC.2021.149862
Abstract: The two dimensional MoSi2N4 (MSN) monolayer exhibiting rich physical and chemical properties was synthesized for the first time last year. We have used the spin-polarized density functional theory to study the effect of different types of point defects on the structural, electronic, and magnetic properties of the MSN monolayer. Adsorbed, substitutionally doped (at different lattice sites), and some kind of vacancies have been considered as point defects. The computational results show all defects studied decrease the MSN monolayer band gap. We found out the H-, O-, and P-doped MSN are n-type conductors. The arsenic-doped MSN, and MSN with vacancy defects have a magnetic moment. The MSN with a Si vacancy defect is a half-metallic which is favorable for spintronic applications, while the MSN with a single N vacancy or double vacancy (N + S) defects are metallic, i. e., beneficial as spin filters and chemical sensors.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.387
DOI: 10.1016/J.APSUSC.2021.149862
|
“Vanadium dopant- and strain-dependent magnetic properties of single-layer VI₃”. Baskurt M, Eren I, Yagmurcukardes M, Sahin H, Applied Surface Science 508, 144937 (2020). http://doi.org/10.1016/J.APSUSC.2019.144937
Abstract: Motivated by the recent synthesis of two-dimensional VI3 [Kong et al. Adv. Mater. 31, 1808074 (2019)], we investigate the effect of V doping on the magnetic and electronic properties of monolayer VI3 by means of first-principles calculations. The dynamically stable semiconducting ferromagnetic (FM) and antiferromagnetic (AFM) phases of monolayer VI3 are found to display distinctive vibrational features that the magnetic state can be distinguished by Raman spectroscopy. In order to clarify the effect of experimentally observed excessive V atoms, the magnetic and electronic properties of the V-doped VI3 structures are analyzed. Our findings indicate that partially doped VI3 structures display FM ground state while the fully-doped structure exhibits AFM ground state. The fully-doped monolayer VI3 is found to be a semiconductor with a relatively larger band gap than its pristine structure. In addition, strain-dependent electronic and magnetic properties of fully- and partially-doped VI3 structures reveal that pristine monolayer displays a FM-to-AFM phase transition with robust semiconducting nature for 5% of compressive strain, while fully-doped monolayer VI3 structure possesses AFM-to-FM semiconducting transition at tensile strains larger than 4%. In contrast, the partially-doped VI3 monolayers are found to display robust FM ground state under biaxial strain. Its dopant and strain tunable electronic and magnetic nature makes monolayer VI3 a promising material for applications in nanoscale spintronic devices.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 6.7
Times cited: 10
DOI: 10.1016/J.APSUSC.2019.144937
|
“Vibrational properties of epitaxial silicene layers on (111) Ag”. Scalise E, Cinquanta E, Houssa M, van den Broek B, Chiappe D, Grazianetti C, Pourtois G, Ealet B, Molle A, Fanciulli M, Afanas’ev VV, Stesmans A;, Applied surface science 291, 113 (2014). http://doi.org/10.1016/j.apsusc.2013.08.113
Abstract: The electronic and vibrational properties of three different reconstructions of silicene on Ag(1 1 1) are calculated and compared to experimental results. The 2D epitaxial silicon layers, namely the (4 x 4), (root 13 x root 13) and (2 root 3 x 2 root 3) phases, exhibit different electronic and vibrational properties. Few peaks in the experimental Raman spectrum are identified and attributed to the vibrational modes of the silicene layers. The position and behavior of the Raman peaks with respect to the excitation energy are shown to be a fundamental tool to investigate and discern different phases of silicene on Ag( 1 1 1). (C) 2013 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.387
Times cited: 36
DOI: 10.1016/j.apsusc.2013.08.113
|
