LAUSR

Abstract Density functional theory calculations are carried out to study the electronic structures and magnetic properties of single X (X = B, N, O, P, S) atom doped graphdiyne (GDY) monolayers. It is found that there are three distinct doped models (one benzene ring site X-b, two acetylene linkage sites X-1, X-2), and the heteroatom (B, N, O, P, S) doping site has a serious effect on the electronic structure and magnetic properties of GDYs. The results of cohesive energies reveal that the B and S atoms prefer to substitute the sp2-hybridized C atom at benzene ring, while N, O, P atoms prefer to substitute the sp-hybridized C atom at acetylene linkage. For B, N, O, S-doped GDYs exhibit metallic character, while P-1, P-2 doped GDYs present semiconductor character. The X-1, X-2 (X = B, O, P, S) GDYs with heteroatom at chain site introduce spin polarization, and are magnetic, whereas the X-b (X = B, O, P, S) doped GDYs are nonmagnetic. The N doping site has no impact on its magnetic properties, and all the N doped GDYs are nonmagnetic. The research results offer a theoretical support that heteroatom doping plays an important role in tuning the electronic structures and magnetic properties of GDYs.