RSC Advances 11, 38944–38948 (2021)

ISSN: 2046-2069, SCIE

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

Pham Nam Phong, Nguyen Thi Ngoc, Pham Thanh Lam, Manh-Thuong Nguyen and Huy-Viet Nguyen

We have given, for the first time, physicochemical insight into the electronic structure routes from halfmetallic 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.

DOI: 10.1039/d1ra05348e

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