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

RSC Adv. 2021 Dec 7;11(62):38944-38948. doi: 10.1039/d1ra05348e. eCollection 2021 Dec 6.

Abstract

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.