Alloyed monolayers of Cu, Ag, Au and Pt in hexagonal phase: A comprehensive first principles study

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dc.contributor.authorKapoor, Pooja
dc.contributor.authorKumar, Arun
dc.contributor.authorSharma, Munish
dc.contributor.authorKumar, Jagdish
dc.contributor.authorKumar, Ashok
dc.contributor.authorAhluwalia, P. K.
dc.date.accessioned2018-06-11T06:40:19Z
dc.date.accessioned2024-08-13T12:45:39Z
dc.date.available2018-06-11T06:40:19Z
dc.date.available2024-08-13T12:45:39Z
dc.date.issued2018
dc.date.issued2018
dc.description.abstractWe 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 and plane wave basis sets methods. The monolayers considered exhibit positive phonon frequencies suggesting them to be dynamically stable. The Pt containing alloyed monolayers have superior structural stability (binding energy and tensile strength) and exhibit metallic and ferromagnetic character amongst all the alloyed monolayers. Interestingly, alloying of Au monolayer with Cu and Ag show semiconducting behavior whereas alloyed AgCu monolayer posseses Dirac-cone like features at high symmetry points. These distinct features in electronic structures of alloyed 2D monolayers have been captured in STM like set up. An anisotropic behavior has been observed in dielectric spectra for all the considered structures. Tunneling characteristics show NDR region for Pt containing alloyed monolayers. The considered alloyed monolayers may potentially be useful as a building blocks for the applications in nano- and opto-electronics. ? 2017 Elsevier B.V.en_US
dc.identifier.citationKapoor, P., Kumar, A., Sharma, M., Kumar, J., Kumar, A., & Ahluwalia, P. K. (2018). Alloyed monolayers of Cu, Ag, Au and Pt in hexagonal phase: A comprehensive first principles study. Materials Science and Engineering B: Solid-State Materials for Advanced Technology, 228, 84-90. doi: 10.1016/j.mseb.2017.11.011en_US
dc.identifier.doi10.1016/j.mseb.2017.11.011
dc.identifier.issn0921-5107
dc.identifier.issn9215107
dc.identifier.urihttp://10.2.3.109/handle/32116/688
dc.identifier.urlhttps://www.sciencedirect.com/science/article/pii/S0921510717302866?via%3Dihub
dc.language.isoenen_US
dc.publisherElsevier Ltden_US
dc.subjectBand structureen_US
dc.subjectBinary alloysen_US
dc.subjectBinding energyen_US
dc.subjectDensity functional theoryen_US
dc.subjectElectronic structureen_US
dc.subjectGold alloysen_US
dc.subjectMechanical propertiesen_US
dc.subjectMonolayersen_US
dc.subjectNumerical methodsen_US
dc.subjectPlatinumen_US
dc.subjectQuantum chemistryen_US
dc.subjectSilveren_US
dc.subjectStabilityen_US
dc.subjectTensile strengthen_US
dc.subjectAnisotropic behaviorsen_US
dc.subjectFerromagnetic characteren_US
dc.subjectFirst-principles studyen_US
dc.subjectNDR regionen_US
dc.subjectSemiconducting behavioren_US
dc.subjectSTM imagesen_US
dc.subjectStructural stabilitiesen_US
dc.subjectTunneling characteristicsen_US
dc.subjectPlatinum alloysen_US
dc.titleAlloyed monolayers of Cu, Ag, Au and Pt in hexagonal phase: A comprehensive first principles studyen_US
dc.title.journalMaterials Science and Engineering B: Solid-State Materials for Advanced Technology
dc.typeArticleen_US

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