Δημοσιεύσεις

Project Acronym: Q2D-2
Title: Density-functional theory studies on two-dimensional (2D), quasi-2D, and layered materials
Affiliation: national technical university of athens
Pi: Tsetseris Leonidas
Research Field: chemical sciences and materials

Magnetic two-dimensional C3N2 carbonitrides: semiconductors, metals and half-metals
by Mpoutas, Dimitrios and Tsetseris, Leonidas
Abstract:
Using density-functional theory (DFT) calculations we probe the spin polarization of functionalized two-dimensional (2D) phthalo-carbonitrides (pc-C3N2), i.e., 2D polymers of tetra-cyanoethylene. The attachment of various metal atoms at the cores of these covalent organic frameworks gives rise to diverse electronic and magnetic configurations. In particular, Fe- and Co-functionalized systems are ferromagnetic (FM) metals, or anti-ferromagnetic (AFM) semiconductors within the DFT+U approach. Cu- and Cr-laden systems are AFM semiconductors, while FM and AFM spin structures of pc-C3N2 sheets decorated with Mn atoms are almost degenerate in terms of energy. The DFT (DFT+U) results find the FM configuration of Mn-functionalized pc-C3N2 to be half-metallic (semi-metallic). Based on the above, metal-functionalized pc-C3N2 could offer new functional components in 2D-based electronic and spintronic devices.call=pr002
Reference:
Magnetic two-dimensional C3N2 carbonitrides: semiconductors, metals and half-metals (Mpoutas, Dimitrios and Tsetseris, Leonidas), In Phys. Chem. Chem. Phys., The Royal Society of Chemistry, volume 19, 2017.
Bibtex Entry:
@article{C7CP04934J,
 author = {Mpoutas, Dimitrios and Tsetseris, Leonidas},
 title = {Magnetic two-dimensional C3N2 carbonitrides: semiconductors{,} metals and half-metals},
 journal = {Phys. Chem. Chem. Phys.},
 year = {2017},
 bibyear = {2017},
 volume = {19},
 issue = {39},
 pages = {26743-26748},
 publisher = {The Royal Society of Chemistry},
 doi = {10.1039/C7CP04934J},
 url = {http://dx.doi.org/10.1039/C7CP04934J},
 abstract = {Using density-functional theory (DFT) calculations we probe the spin polarization of functionalized two-dimensional (2D) phthalo-carbonitrides (pc-C3N2){,} i.e.{,} 2D polymers of tetra-cyanoethylene. The attachment of various metal atoms at the cores of these covalent organic frameworks gives rise to diverse electronic and magnetic configurations. In particular{,} Fe- and Co-functionalized systems are ferromagnetic (FM) metals{,} or anti-ferromagnetic (AFM) semiconductors within the DFT+U approach. Cu- and Cr-laden systems are AFM semiconductors{,} while FM and AFM spin structures of pc-C3N2 sheets decorated with Mn atoms are almost degenerate in terms of energy. The DFT (DFT+U) results find the FM configuration of Mn-functionalized pc-C3N2 to be half-metallic (semi-metallic). Based on the above{,} metal-functionalized pc-C3N2 could offer new functional components in 2D-based electronic and spintronic devices.call=pr002},
}