Boronated holey graphene: a case of 2D ferromagnetic metal

Nafday, Dhani; Fang, Hong; Jena, Puru; Saha-Dasgupta, Tanusri

doi:10.1039/c9cp02936b

Title: Boronated holey graphene: a case of 2D ferromagnetic metal

Journal Article · Tue Sep 10 00:00:00 EDT 2019 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c9cp02936b· OSTI ID:1800864

Nafday, Dhani ^[1];

^[2];

^[3]

Indian Association for the Cultivation of Science, Kolkata (India). School of Mathematical and Computational Sciences
Virginia Commonwealth Univ., Richmond, VA (United States). Dept. of Physics
Indian Association for the Cultivation of Science, Kolkata (India). School of Mathematical and Computational Sciences; S. N. Bose National Centre for Basic Sciences, Kolkata (India). Dept. of Condensed Matter Physics and Materials Science

In search of new candidates for two-dimensional ferromagnets, we consider boronated monolayer holey graphene (C₂B), akin to recently synthesized and extensively studied nitrogenated monolayer holey graphene (C₂N). In contrast to C₂N which is semiconducting and nonmagnetic, our first-principles calculations show that C₂B is metallic and ferromagnetic. The microscopic origin of this interesting behavior is found to be related to the hole doping of π–π* network of C–B which produces metallicity while the unpaired electron on the dangling bond of sp² hybridized state of two-coordinated B produces magnetism. Calculated cohesive energy of boronated holey graphene indicates that the formation of this structure is energetically feasible as is the case with its nitrogenated counterpart. The dynamic and thermal stability of the predicted boronated holey graphene are checked in terms of phonon calculations and finite temperature molecular dynamics simulations. We further investigate the electronic and magnetic properties of embedded transition-metal single atom and pairs on C₂B and C₂N structures.

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Research Organization:: Virginia Commonwealth Univ., Richmond, VA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-96ER45579

OSTI ID:: 1800864

Alternate ID(s):: OSTI ID: 1562322

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 21, Issue 37; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 2 works

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