Details
| Original language | English |
|---|---|
| Pages (from-to) | 405-415 |
| Number of pages | 11 |
| Journal | Applied Materials Today |
| Volume | 15 |
| Early online date | 16 Mar 2019 |
| Publication status | Published - Jun 2019 |
Abstract
Two-dimensional (2D) conductive metal–organic framework (MOF) lattices have recently gained remarkable attentions because of their outstanding application prospects. Most recently, Cu-hexahydroxybenzene MOF was for the time experimentally realized, through a kinetically controlled approach. Cu-HHB belongs to the family of conductive MOFs with a chemical formula of M 3 (C 6 X 6 ) 2 (X = NH, O, S). Motivated by the recent experimental advance in the fabrication of Cu-HHB, we conducted extensive first-principles simulations to explore the thermal stability, mechanical properties and electronic characteristics of M 3 (C 6 X 6 ) 2 (M = Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X = O, S, Se) monolayers. First-principles results confirm that all considered 2D porous lattices are thermally stable at high temperatures over 1500 K. It was moreover found that these novel 2D structures can exhibit linear elasticity with considerable tensile strengths, revealing their suitability for practical applications in nanodevices. Depending on the metal and chalcogen atoms in M 3 (C 6 X 6 ) 2 monolayers, they can yield various electronic and magnetic properties, such as; magnetic semiconducting, perfect half metallic, magnetic and nonmagnetic metallic behaviors. This work highlights the outstanding physics of M 3 (C 6 X 6 ) 2 2D porous lattices and will hopefully help to expand this conductive MOF family, as promising candidates to design advanced energy storage/conversion, electronics and spintronics systems.
Keywords
- 2D materials, Energy storage, First-principles modeling, MOF, Nanoelectronics
ASJC Scopus subject areas
- Materials Science(all)
- General Materials Science
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In: Applied Materials Today, Vol. 15, 06.2019, p. 405-415.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Theoretical realization of two-dimensional M 3 (C 6 X 6 ) 2 (M = Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X = O, S, Se) metal–organic frameworks
AU - Mortazavi, Bohayra
AU - Shahrokhi, Masoud
AU - Hussain, Tanveer
AU - Zhuang, Xiaoying
AU - Rabczuk, Timon
N1 - Funding information: B. M. and T. R. greatly acknowledge the financial support by European Research Council for COMBAT project (Grant number 615132 ). T.H. is indebted to the resources at NCI National Facility systems at the Australian National University. B. M. and X. Z. particularly appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453).
PY - 2019/6
Y1 - 2019/6
N2 - Two-dimensional (2D) conductive metal–organic framework (MOF) lattices have recently gained remarkable attentions because of their outstanding application prospects. Most recently, Cu-hexahydroxybenzene MOF was for the time experimentally realized, through a kinetically controlled approach. Cu-HHB belongs to the family of conductive MOFs with a chemical formula of M 3 (C 6 X 6 ) 2 (X = NH, O, S). Motivated by the recent experimental advance in the fabrication of Cu-HHB, we conducted extensive first-principles simulations to explore the thermal stability, mechanical properties and electronic characteristics of M 3 (C 6 X 6 ) 2 (M = Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X = O, S, Se) monolayers. First-principles results confirm that all considered 2D porous lattices are thermally stable at high temperatures over 1500 K. It was moreover found that these novel 2D structures can exhibit linear elasticity with considerable tensile strengths, revealing their suitability for practical applications in nanodevices. Depending on the metal and chalcogen atoms in M 3 (C 6 X 6 ) 2 monolayers, they can yield various electronic and magnetic properties, such as; magnetic semiconducting, perfect half metallic, magnetic and nonmagnetic metallic behaviors. This work highlights the outstanding physics of M 3 (C 6 X 6 ) 2 2D porous lattices and will hopefully help to expand this conductive MOF family, as promising candidates to design advanced energy storage/conversion, electronics and spintronics systems.
AB - Two-dimensional (2D) conductive metal–organic framework (MOF) lattices have recently gained remarkable attentions because of their outstanding application prospects. Most recently, Cu-hexahydroxybenzene MOF was for the time experimentally realized, through a kinetically controlled approach. Cu-HHB belongs to the family of conductive MOFs with a chemical formula of M 3 (C 6 X 6 ) 2 (X = NH, O, S). Motivated by the recent experimental advance in the fabrication of Cu-HHB, we conducted extensive first-principles simulations to explore the thermal stability, mechanical properties and electronic characteristics of M 3 (C 6 X 6 ) 2 (M = Co, Cr, Cu, Fe, Mn, Ni, Pd, Rh and X = O, S, Se) monolayers. First-principles results confirm that all considered 2D porous lattices are thermally stable at high temperatures over 1500 K. It was moreover found that these novel 2D structures can exhibit linear elasticity with considerable tensile strengths, revealing their suitability for practical applications in nanodevices. Depending on the metal and chalcogen atoms in M 3 (C 6 X 6 ) 2 monolayers, they can yield various electronic and magnetic properties, such as; magnetic semiconducting, perfect half metallic, magnetic and nonmagnetic metallic behaviors. This work highlights the outstanding physics of M 3 (C 6 X 6 ) 2 2D porous lattices and will hopefully help to expand this conductive MOF family, as promising candidates to design advanced energy storage/conversion, electronics and spintronics systems.
KW - 2D materials
KW - Energy storage
KW - First-principles modeling
KW - MOF
KW - Nanoelectronics
UR - http://www.scopus.com/inward/record.url?scp=85062837652&partnerID=8YFLogxK
U2 - 10.48550/arXiv.1903.06894
DO - 10.48550/arXiv.1903.06894
M3 - Article
AN - SCOPUS:85062837652
VL - 15
SP - 405
EP - 415
JO - Applied Materials Today
JF - Applied Materials Today
ER -