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Article
Open AccessA first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene
Recently, a new two-dimensional allotrope of carbon (biphenylene) was experimentally synthesized. Using first-principles calculations, we systematically investigated the structural, mechanical, electronic, and...
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Article
Open AccessControllable Valley Polarization Using Silicene Double Line Defects Due to Rashba Spin-Orbit Coupling
We theoretically investigate the valley polarization in silicene with two parallel line defects due to Rashba spin-orbit coupling (RSOC). It is found that as long as RSOC exceeds the intrinsic spin-orbit coupl...
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Article
Open AccessFirst-principles investigation on electronic properties and band alignment of group III monochalcogenides
Using first-principles calculations, we investigated the electronic properties and band alignment of monolayered group III monochalcogenides. First, we calculated the structural and electronic properties of si...
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Article
Valley Hall Effect and Magnetic Moment in Magnetized Silicene
We investigate the physical properties of silicene with both staggered sublattice potential and magnetization by using Kubo formalism, the latter arises from the magnetic proximity effect by depositing Fe atom...
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Article
Open AccessTunable Schottky barrier in graphene/graphene-like germanium carbide van der Waals heterostructure
The structural and electronic properties of van der Waals (vdW) heterostructrue constructed by graphene and graphene-like germanium carbide were investigated by computations based on density functional theory ...
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Article
Open AccessAdsorption of Transition Metals on Black Phosphorene: a First-Principles Study
Black phosphorene is a novel two-dimensional material which has unique properties and wide applications. Using first-principles calculations, we investigated the adsorption behavior of 12 different transition ...
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Article
Open AccessElectronic and optical properties of heterostructures based on transition metal dichalcogenides and graphene-like zinc oxide
The structural, electronic, and optical properties of heterostructures formed by transition metal dichalcogenides MX2 (M = Mo, W; X = S, Se) and graphene-like zinc oxide (ZnO) were investigated using first-princi...
