New Research in Physics

Investigation of electronic and optical properties of copper, silver and gold monolayers

Authors

Jaafar Jalilian
Ghasem Rezaei
Behrooz Vaseghi

Yasouj University

https://doi.org/10.66224/jmrph.10.1.63
Abstract
Using quantum computational calculations, the electronic and optical properties of monolayer nanostructures of copper, silver, and gold compounds were investigated. The results of recent studies revealed that these compounds are stable in a centrosymmetric hexagonal phase and possess a completely planar structure. These materials exhibit metallic characteristics, such that the s and d orbitals contribute metallic states at the Fermi level. Optical calculations further demonstrate that intraband transitions play a dominant role up to energies of about 3 eV. The plasmonic frequency of these compounds appears around 4 eV. Moreover, quantum capacitance calculations indicate their remarkable capability for energy storage; specifically, within the potential window of aqueous systems, the charge storage density for the copper monolayer was obtained to be significant. The findings suggest that copper, silver, and gold monolayers hold great potential for applications in plasmonic resonance sensors as well as promising platforms for energy storage.

Keywords

Quantum capacitance
density functional theory
Surface Plasmon Resonance
Electronic Density of States
[1] D. Zhan, et al., "Engineering the electronic structure of graphene", Advanced Materials, vol. 24(30), 4055-4069, 2012. [DOI:10.1002/adma.201200011] [PMID]
[1] D. Zhan, et al., "Engineering the electronic structure of graphene", Advanced Materials, vol. 24(30), 4055-4069, 2012. [DOI:10.1002/adma.201200011] [PMID]
[2] X. Peng, Q. Wei, A. Copple, "Strain-engineered direct-indirect band gap transition and its mechanism in two-dimensional phosphorene", Physical Review B, vol. 90(8), 085402, 2014. [DOI:10.1103/PhysRevB.90.085402]
[2] X. Peng, Q. Wei, A. Copple, "Strain-engineered direct-indirect band gap transition and its mechanism in two-dimensional phosphorene", Physical Review B, vol. 90(8), 085402, 2014. [DOI:10.1103/PhysRevB.90.085402]
[3] K. Pang, et al., "Modulation of the electronic band structure of silicene by polar two-dimensional substrates", Physical Chemistry Chemical Physics, vol. 22(37), 21412-21420, 2020. [DOI:10.1039/D0CP03486J] [PMID]
[3] K. Pang, et al., "Modulation of the electronic band structure of silicene by polar two-dimensional substrates", Physical Chemistry Chemical Physics, vol. 22(37), 21412-21420, 2020. [DOI:10.1039/D0CP03486J] [PMID]
[4] S. Kashiwaya, et al., "Synthesis of goldene comprising single-atom layer gold", Nature Synthesis, vol. 3(6), 744-751, 2024. [DOI:10.1038/s44160-024-00518-4]
[4] S. Kashiwaya, et al., "Synthesis of goldene comprising single-atom layer gold", Nature Synthesis, vol. 3(6), 744-751, 2024. [DOI:10.1038/s44160-024-00518-4]
[5] B. Mortazavi, "Goldene: An anisotropic metallic monolayer with remarkable stability and rigidity and low lattice thermal conductivity", Materials, vol. 17(11), 2653, 2024. [DOI:10.3390/ma17112653] [PMID]
[5] B. Mortazavi, "Goldene: An anisotropic metallic monolayer with remarkable stability and rigidity and low lattice thermal conductivity", Materials, vol. 17(11), 2653, 2024. [DOI:10.3390/ma17112653] [PMID]
[6] T. Taylor, R. Muenchausen, M. Hoffbauer, "The structure and morphology of Ag film
[6] T. Taylor, R. Muenchausen, M. Hoffbauer, "The structure and morphology of Ag film
growth on Cu (110)", Surface Science, vol. 243, 65-82, 1991. [DOI:10.1016/0039-6028(91)90346-T]
growth on Cu (110)", Surface Science, vol. 243, 65-82, 1991. [DOI:10.1016/0039-6028(91)90346-T]
[7] J. Jalilian, et al., "Quantum capacitance of decorated and doped B9 boron monolayer as electrodes for supercapacitors: Density Functional theory", Journal of Energy Storage, vol. 107, 114843, 2025. [DOI:10.1016/j.est.2024.114843]
[7] J. Jalilian, et al., "Quantum capacitance of decorated and doped B9 boron monolayer as electrodes for supercapacitors: Density Functional theory", Journal of Energy Storage, vol. 107, 114843, 2025. [DOI:10.1016/j.est.2024.114843]
[8] A. Oje, et al., "Silver thin film electrodes for supercapacitor application", Applied Surface Science, 488, 142-150, 2019. [DOI:10.1016/j.apsusc.2019.05.101]
[8] A. Oje, et al., "Silver thin film electrodes for supercapacitor application", Applied Surface Science, 488, 142-150, 2019. [DOI:10.1016/j.apsusc.2019.05.101]
[9] A. Zulfiqar, et al., "Silverene: An Atomically Thin Metallene with Superior Quantum Capacitance", Surfaces and Interfaces, vol. 72, 107452, 2025. [DOI:10.1016/j.surfin.2025.107452]
[9] A. Zulfiqar, et al., "Silverene: An Atomically Thin Metallene with Superior Quantum Capacitance", Surfaces and Interfaces, vol. 72, 107452, 2025. [DOI:10.1016/j.surfin.2025.107452]
[10] E. J. dos Santos, et al., "Exploring Novel 2D Analogues of Goldene: Electronic, Mechanical, and Optical Properties of Silverene and Copperene", ACS Omega. Vol. 25, 26892-26900, 2025. [DOI:10.1021/acsomega.5c01823] [PMID]
[10] E. J. dos Santos, et al., "Exploring Novel 2D Analogues of Goldene: Electronic, Mechanical, and Optical Properties of Silverene and Copperene", ACS Omega. Vol. 25, 26892-26900, 2025. [DOI:10.1021/acsomega.5c01823] [PMID]
[11] P. Blaha et al., WIEN2k: An APW+lo program for calculating the properties of solids, Journal of Chemical Physics, Vol. 152, 074101, 2020. [DOI:10.1063/1.5143061] [PMID]
[11] P. Blaha et al., WIEN2k: An APW+lo program for calculating the properties of solids, Journal of Chemical Physics, Vol. 152, 074101, 2020. [DOI:10.1063/1.5143061] [PMID]
[12] J. P.Perdew , K.Burke , and M.Ernzerhof ," Generalized Gradient Approximation Made Simple", Physical Review Letters, vol. 77, 3865, 1996. [DOI:10.1103/PhysRevLett.77.3865] [PMID]
[12] J. P.Perdew , K.Burke , and M.Ernzerhof ," Generalized Gradient Approximation Made Simple", Physical Review Letters, vol. 77, 3865, 1996. [DOI:10.1103/PhysRevLett.77.3865] [PMID]
[13] C. Ambrosch-Draxl, J.O. Sofo, "Linear optical properties of solids within the full-potential linearized augmented planewave method", Computer Physics Communications, vol. 175, 1-14, 2006. [DOI:10.1016/j.cpc.2006.03.005]
[13] C. Ambrosch-Draxl, J.O. Sofo, "Linear optical properties of solids within the full-potential linearized augmented planewave method", Computer Physics Communications, vol. 175, 1-14, 2006. [DOI:10.1016/j.cpc.2006.03.005]
[14] J. Jalilian et al., "Quantum capacitance of decorated and doped B9 boron monolayer as electrodes for supercapacitors: Density Functional theory", Journal of Energy Storage vol. 107, 114843, 2025. [DOI:10.1016/j.est.2024.114843]
[14] J. Jalilian et al., "Quantum capacitance of decorated and doped B9 boron monolayer as electrodes for supercapacitors: Density Functional theory", Journal of Energy Storage vol. 107, 114843, 2025. [DOI:10.1016/j.est.2024.114843]
New Research in Physics
Volume 10, Issue 1 - Serial Number 18
September 2025
Pages 63-70

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