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 -