First-principles investigation of Ag-, Co-, Cr-, Cu-, Fe-, Mn-, Ni-, Pd- and Rh-hexaaminobenzene 2D metal-organic frameworks
Mortazavi B, Shahrokhi M, Makaremi M, Cuniberti G, Rabczuk T (2018)
Publication Type: Journal article
Publication year: 2018
Journal
Book Volume: 10
Pages Range: 336-342
DOI: 10.1016/j.mtener.2018.10.007
Abstract
Hexaaminobenzene (HAB)-derived two-dimensional metal−organic frameworks (MOFs) (Nature Energy 3(2018), 30–36) have most recently gained remarkable attentions as a novel class of two-dimensional (2D) materials, with outstanding performances for advanced energy storage systems. In the latest experimental advances, Ni-, Co- and Cu-HAB MOFs were synthesized in 2D forms, with high electrical conductivities and capacitances as well. Motivated by these experimental advances, we employed first-principles simulations to explore the mechanical, thermal stability and electronic properties of single-layer Ag-, Co-, Cr-, Cu-, Fe-, Mn-, Ni-, Pd- and Rh-HAB MOFs. Theoretical results reveal that Co-, Cr-, Fe-, Mn-, Ni-, Pd- and Rh-HAB nanosheets exhibit linear elasticity with considerable tensile strengths. Ab-initio molecular dynamics results confirm the high thermal stability of all studied nanomembranes. Co- and Fe-HAB monolayers show metallic behavior with low spin-polarization at the Fermi level. Single-layer Ag-, Cu-, Cr-, and Mn-HAB however yield perfect half-metallic behaviors, thus can be promising candidates for the spintronics. In contrast, Ni-, Pd- and Rh-HAB monolayers exhibit nonmagnetic metallic behavior. The insights provided by this investigation confirm the stability and highlight the outstanding physics of transition metal-HAB nanosheets, which are not only highly attractive for the energy storage systems, but may also serve for other advanced applications, like spintronics.
Involved external institutions
Bauhaus-Universität Weimar
Germany (DE)
University of Toronto
Canada (CA)
King Saud University (KSU) / جامعة الملك سعود
Saudi Arabia (SA)
Technische Universität Dresden
Germany (DE)
Germany (DE)
University of Toronto
Canada (CA)
King Saud University (KSU) / جامعة الملك سعود
Saudi Arabia (SA)
Technische Universität Dresden
Germany (DE)
How to cite
APA:
Mortazavi, B., Shahrokhi, M., Makaremi, M., Cuniberti, G., & Rabczuk, T. (2018). First-principles investigation of Ag-, Co-, Cr-, Cu-, Fe-, Mn-, Ni-, Pd- and Rh-hexaaminobenzene 2D metal-organic frameworks. Materials Today Energy, 10, 336-342. https://doi.org/10.1016/j.mtener.2018.10.007
MLA:
Mortazavi, Bohayra, et al. "First-principles investigation of Ag-, Co-, Cr-, Cu-, Fe-, Mn-, Ni-, Pd- and Rh-hexaaminobenzene 2D metal-organic frameworks." Materials Today Energy 10 (2018): 336-342.
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