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|Title:||Enormous enhancement of p-orbital magnetism and band gap in the lightly doped carbyne|
|Authors:||Wong, C. H.|
Zatsepin, A. F.
|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.|
ELECTRIC DIPOLE MOMENTS
EXCHANGE CORRELATION ENERGY
MAGNETIC AND ELECTRONIC PROPERTIES
|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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