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Electronic structure engineering of various structural phases of phosphorene
(Royal Society of Chemistry, 2016)
We report the tailoring of the electronic structures of various structural phases of phosphorene (?-P, ?-P, ?-P and ?-P) based homo- and hetero-bilayers through in-plane mechanical strains, vertical pressure and transverse ...
Shape-dependent electronic properties of blue phosphorene nano-flakes
(American Institute of Physics Inc., 2016)
In recent year's considerable attention has been given to the first principles method for modifying and controlling electronic properties of nano-materials. We performed DFT-based calculations on the electronic properties ...
Tunable electronic and dielectric properties of b-phosphorene nanoflakes for optoelectronic applications
(Royal Society of Chemistry, 2016)
Since the discovery of α-phosphorene, it has drawn considerable attention because of its possible exfoliation as single layers. We report electronic and dielectric properties of β-phosphorene nanoflakes in various ...
2D-HfS 2 as an efficient photocatalyst for water splitting
(Royal Society of Chemistry, 2016)
Two dimensional monolayer nanostructures for water splitting solar photocatalysts are drawing more attention due to their extraordinary properties. Using first principles calculations we have systematically investigated ...
Energetics and Electronic Properties of Pt Wires of Different Topologies on Monolayer MoSe 2
(AIP Publishing, 2016)
The energetics and electronic properties of different of Pt wires including linear, zigzag and ladder structures on MoSe2 have been investigated in the framework of The predicted order of stability of Pt wire on MoSe2 is ...
Interactions of Gas Molecules with Monolayer MoSe 2 : A First Principle Study
(AIP Publishing, 2016)
We present a first principle study of interaction of toxic gas molecules (NO, NO2 and SO2) with MoSe2. The predicted order of sensitivity of gas molecule is NO2 > SO2 > NO. strongly influence the electronic behaviour of ...
Structural, electronic and magnetic properties of Au-based monolayer derivatives in honeycomb structure
(American Institute of Physics Inc., 2016)
We present electronic properties of atomic layer of Au, Au2-N, Au2-O and Au2-F in graphene-like structure within the framework of density functional theory (DFT). The lattice constant of derived monolayers are found to be ...
Electronic properties of phosphorene/graphene heterostructures: Effect of external electric field
(American Institute of Physics Inc., 2016)
We report the electronic properties of electrically gated heterostructures of black and blue phosphorene with graphene. The heterostructure of blue phosphorene with graphene is energetically more favorable than black ...
Optical fingerprints and electron transport properties of DNA bases adsorbed on monolayer MoS 2
(Royal Society of Chemistry, 2016)
Electronic, optical and transport properties of DNA nucleobase adsorbed on monolayer MoS2 has been investigated using density functional theory. A significant polarization in MoS2 has been observed upon DNA nucleobase ...
Stability, structural and electronic properties of benzene molecule adsorbed on free standing Au layer
(American Institute of Physics Inc., 2016)
We report stability and electronic properties of benzene molecule adsorbed on the Au atomic layer within the framework of density function theory (DFT). Horizontal configuration of benzene on the top site of Au monolayer ...