摘要：Synthesis of a half metallic material on a substrate is highly desirable for diverse applications. Herein, we have investigated structural, adsorptive, and magnetic properties of metal free graphitic carbon nitride ( g -C4N3) layer on hexagonal BN layer (h-BN) using the optB88-vdW van der Waals density functional theory. It is found that g -C4N3 layer can be adsorbed on BN layer due to the change of lattice constant of the hybridized system. The newly found lattice constant of g -C4N3 was 9.89 Å , which is approximately 2% lower and larger than to those of free standing BN and g -C4N3, respectively. Also, 2 × 2 surface reconstruction geometry predicted in free standing g -C4N3 layer disappears on the BN layer. Interestingly, we have found that metal free half metallic behavior in g -C4N3 can be preserved even on BN layer and the characters of spin polarized planar orbitals suggest that our theoretical prediction can be verified using normal incidence of K-edge X-ray magnetic circular dichroism (XMCD) measurement.
