From half-metallic to magnetic semiconducting triazine g-C4N3: computational designs and insight

We have given, for the first time, physicochemical insight into the electronic structure routes from half-metallic to magnetic semiconducting triazine g-C4N3. To this end, three material designs have been proposed using density functional calculations. In one design, this half-metal is first made se...

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Bibliographic Details
Published in:RSC advances 2021-12, Vol.11 (62), p.38944-38948
Main Authors: Pham, Nam Phong, Nguyen, Thi Ngoc, Pham Thanh Lam, Nguyen, Manh-Thuong, Nguyen, Huy-Viet
Format: Article
Language:English
Subjects:
Antiferromagnetism
Chemistry
Electronic structure
Electrons
Ferromagnetism
Monolayers
Spintronics
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Summary:We have given, for the first time, physicochemical insight into the electronic structure routes from half-metallic to magnetic semiconducting triazine g-C4N3. To this end, three material designs have been proposed using density functional calculations. In one design, this half-metal is first made semiconducting via hydrogenation, then tailored with B and N atomic species, which gives a new prototype of the antiferromagnetic semiconductor monolayer HC4N3BN. In the others, it can be rendered spin gapless semiconducting with H and B or C, followed by F or O tailoring, which eventually leads to the two new bipolar ferromagnetic semiconductors HC4N3BF and HC4N3CO. These monolayers are considered to be novel materials in spintronics.
ISSN:2046-2069
2046-2069
DOI:10.1039/d1ra05348e