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Tuning structural and electronic properties of two-dimensional aluminum monochalcogenides: prediction of Janus Al2 X X′ (X / X′ : O, S, Se, Te) monolayers
(American Physical Society, 2020)
The realization of ternary, single-layer transition metal dichalcogenides has suggested a promising strategy to develop two-dimensional (2D) materials with alternative features. In this study, we design and investigate ...
Oxygenation of monolayer gallium monochalcogenides: design of two-dimensional ternary Ga2XO structures (X=S,Se,Te)
(American Physical Society, 2020)
The possibility of breaking structural symmetry with realization of Janus monolayers offers new possibilities in the field of two-dimensional (2D) materials, and various ternary systems including the class of group-III ...
Monolayer diboron dinitride: direct band-gap semiconductor with high absorption in the visible range
(American Physical Society, 2020)
We predict a two-dimensional monolayer polymorph of boron nitride in an orthorhombic structure (o-B2N2) using first-principles calculations. Structural optimization, phonon dispersion, and molecular dynamics calculations ...
Strain engineering of electronic and optical properties of monolayer diboron dinitride
(American Physical Society, 2021-11-29)
We studied the effect of strain engineering on the electronic, structural, mechanical, and optical properties of orthorhombic diboron dinitride (o-B2N2) through first-principles calculations. The 1.7-eV direct band gap ...
Magnetic ground state in FeTe2,VS2, and NiTe2 monolayers: antiparallel magnetic moments at chalcogen atoms
(American Physical Society, 2020)
Our analysis based on the results of hybrid and semilocal density-functional calculations with and without Hubbard U correction for on-site Coulomb interactions reveals the true magnetic ground states of three transition-metal ...
The mechanical, electronic and optical properties of Sn2P2S6 compound in different phases
(Taylor & Francis, 2021-12-01)
In present paper, the structural, mechanical, and electronic properties of the Sn2P2S6 compound under different pressures by the density functional methods in the generalized gradient approximation have been examined in ...
Design of nanoscale capacitors based on metallic borophene and insulating boron nitride layers
(American Physical Society, 2021-12-13)
In alignment with the efforts on miniaturizing the components of electronic devices with enhanced performance, we investigate a dielectric nanocapacitor (DNC) based on metallic borophene electrodes separated with insulating ...
Elastic and optical properties of sillenites: First principle calculations
(Taylor & Francis, 2020-04)
In the present paper, we have investigated the electronic structure of some sillenites - Bi12MO20 (M = Ti, Ge, and Si) compounds based on the density functional theory. The mechanical and optical properties of Bi12MO20 ...
Janus two-dimensional transition metal dichalcogenide oxides: first-principles investigation of WXO monolayers with X=S, Se, and Te
(American Physical Society, 2021-05-26)
Structural symmetry breaking in two-dimensional materials can lead to superior physical properties and introduce an additional degree of piezoelectricity.
In the present paper, we propose three structural phases (1H,1T, ...
Magnetization of silicene via coverage with gadolinium: effects of thickness, symmetry, strain, and coverage
(American Physical Society, 2021-12-14)
When covered by gadolinium (Gd) atoms, silicene, a freestanding monolayer of Si atoms in a honeycomb network, remains stable above the room temperature and becomes a two-dimensional (2D) ferromagnetic semiconductor, despite ...