Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/101507
Title: Enormous enhancement of p-orbital magnetism and band gap in the lightly doped carbyne
Authors: Wong, C. H.
Lortz, R.
Zatsepin, A. F.
Issue Date: 2020
Publisher: Royal Society of Chemistry
Citation: Wong C. H. Enormous enhancement of p-orbital magnetism and band gap in the lightly doped carbyne / C. H. Wong, R. Lortz, A. F. Zatsepin. — DOI 10.1039/d0cp02274h // Physical Chemistry Chemical Physics. — 2020. — Vol. 22. — Iss. 23. — P. 12996-13001.
Abstract: This paper presents a path to tailor adapted magnetic and electronic properties in carbyne. Although p-orbital magnetism is generally much weaker than d-orbital magnetism, we demonstrate that the charge fluctuation of the free radical electrons triggered by a time-varying electric dipole moment leads to enormous p-orbital magnetism. By introducing 25% arsenic and 12.5% fluorine into the monoatomic carbon chain, the magnetic moment of the arsenic atom reaches 2.9 μB, which is ∼1.3 times stronger than magnetic moment of bulk Fe. This magnetically optimized carbyne composite carries an exchange-correlation energy of 22 meV (∼270 K). On the other hand, we convert the carbyne (in beta-form) from metallic to a semiconducting state by using anionic dopants. After doping 12.5% nitrogen and 12.5% oxygen into the beta-carbyne, the semiconducting gap of this composite is optimized at 1.6 eV, which is 1.4 times larger than the band gap of bulk silicon. © the Owner Societies.
Keywords: ARSENIC
ELECTRIC DIPOLE MOMENTS
ELECTRONIC PROPERTIES
FREE RADICALS
MAGNETIC MOMENTS
BULK SILICON
CARBON CHAINS
CHARGE FLUCTUATIONS
EXCHANGE CORRELATION ENERGY
LIGHTLY DOPED
MAGNETIC AND ELECTRONIC PROPERTIES
ORBITAL MAGNETISM
RADICAL ELECTRONS
ENERGY GAP
URI: http://hdl.handle.net/10995/101507
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85086748541
PURE ID: 13144685
325b3973-21a7-443e-99bc-611af3314225
ISSN: 14639076
DOI: 10.1039/d0cp02274h
metadata.dc.description.sponsorship: The study was supported by Act 211 Government of the Russian Federation (contract no. 02.A03.21.0006).
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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