Alloyed monolayers of Cu, Ag, Au and Pt in hexagonal phase: A comprehensive first principles study
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Date
2018, 2018
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Publisher
Elsevier Ltd
Abstract
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 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.
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Keywords
Band structure, Binary alloys, Binding energy, Density functional theory, Electronic structure, Gold alloys, Mechanical properties, Monolayers, Numerical methods, Platinum, Quantum chemistry, Silver, Stability, Tensile strength, Anisotropic behaviors, Ferromagnetic character, First-principles study, NDR region, Semiconducting behavior, STM images, Structural stabilities, Tunneling characteristics, Platinum alloys
Citation
Kapoor, 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.2017.11.011