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.
Authors with CRIS profile
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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