Issue 39, 2017

Magnetic two-dimensional C3N2 carbonitrides: semiconductors, metals and half-metals

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.

Graphical abstract: Magnetic two-dimensional C3N2 carbonitrides: semiconductors, metals and half-metals

Article information

Article type
Paper
Submitted
21 Jul 2017
Accepted
12 Sep 2017
First published
12 Sep 2017

Phys. Chem. Chem. Phys., 2017,19, 26743-26748

Magnetic two-dimensional C3N2 carbonitrides: semiconductors, metals and half-metals

D. Mpoutas and L. Tsetseris, Phys. Chem. Chem. Phys., 2017, 19, 26743 DOI: 10.1039/C7CP04934J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements