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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 ...
Topological insulator behavior of WS 2 monolayer with square-octagon ring structure
(American Institute of Physics Inc., 2016)
We report electronic behavior of an allotrope of monolayer WS 2 with a square octagon ring structure, refereed to as (so-WS 2 ) within state-of-the-art density functional theory (DFT) calculations. The WS 2 monolayer shows ...
First principles study of electronic and thermoelectric performance of Li intercalated MoSe 2 nanotubes
(American Institute of Physics Inc., 2017)
We present a comparative study of pristine and Li intercalated MoSe 2 nanotube of armchair (6, 6) and zigzag (10, 0) chirality within the framework of density functional theory (DFT). Pristine nanotube is found to have ...
Optoelectronic and photocatalytic properties of stable pentagonal B2S and B2Se monolayers
(Elsevier B.V., 2022-06-01)
Boron-based 2D monolayers have attracted tremendous interest due to their unique physical and chemical properties. In this paper, we report novel pentagonal monolayers, B2S and B2Se, which are predicted to be energetically, ...
Adsorption and activation of CO2 on a Au19Pt subnanometer cluster in aqueous environment
(Elsevier B.V., 2022-04-15)
We employ ab initio density functional theory based method to investigate the ability of a subnanometer bimetallic Au19Pt cluster to adsorb and activate a CO2 molecule in an aqueous electrochemical environment. We find ...
Enhanced photocatalytic activity of BiOBr/ZnWO4 heterojunction: A combined experimental and DFT-based theoretical approach
(Elsevier B.V., 2023-03-28)
We report a successful fabrication of BiOBr/ZnWO4 heterojunction with enhanced photocatalytic performance for degrading Rhodamine B dye validated by joint experimental and theoretical approaches. The structural and ...
Electronic and optical properties of boron-based hybrid monolayers
(IOP Publishing Ltd, 2021-06-24)
Anisotropic 2D Dirac cone materials are important for the fabrication of nanodevices having direction-dependent characteristics since the anisotropic Dirac cones lead to different values of Fermi velocities yielding variable ...