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Alloyed monolayers of Cu, Ag, Au and Pt in hexagonal phase: A comprehensive first principles study
(Elsevier Ltd, 2018)
We present density functional theory (DFT) based comprehensive study of two-dimensional (2D) alloyed monolayers of noble metals (AgCu, AgPt, AgAu, AuCu, AuPt and CuPt) in hexagonal phase within numerical atomic orbitals ...
Tunnelling Characteristics of Stone-Wales Defects in Monolayers of Sn and Group- V Elements
(Institute of Physics (IOP), 2017)
Topological defects in ultrathin layers are often formed during synthesis and processing, thereby, strongly influencing the electronic properties of the layered systems. For the monolayers of Sn and group-V elements, we ...
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 ...
Electronic, Mechanical, and Dielectric Properties of Two-Dimensional Atomic Layers of Noble Metals
(Springer New York LLC, 2017)
We present density functional theory-based electronic, mechanical, and dielectric properties of monolayers and bilayers of noble metals (Au, Ag, Cu, and Pt) taken with graphene-like hexagonal structure. The Au, Ag, and Pt ...
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 ...
Ultra-narrow blue phosphorene nanoribbons for tunable optoelectronics
(Royal Society of Chemistry, 2017)
We report optoelectronic properties of ultra-narrow blue phosphorene nanoribbons (BPNRs) within the state-of-the-art density functional theory framework. The positive but small value of formation energy (?0.1 eV per atom) ...
Electronic properties and STM images of vacancy clusters and chains in functionalized silicene and germanene
(Elsevier B.V., 2017)
Electronic properties and STM topographical images of X (=F, H, O) functionalized silicene and germanene have been investigated by introducing various kind of vacancy clusters and chain patterns in monolayers within density ...
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 ...