0000000000672896
AUTHOR
Zhen-wei Tian
showing 2 related works from this author
Co-doping with boron and nitrogen impurities in T-carbon
2020
Previously, Ren et al. [Chem. Phys. 518, 69–73, 2019] reported the failure of Boron-Nitrogen (B-N) co-doping as inter B-N bond in T-carbon. In present work, a B-N atom pair is introduced in T-carbon as p-n co-dopant to substitute two carbon atoms in the same carbon tetrahedron and form an intra B-N bond. The stability of this doping system is verified from energy, lattice dynamic, and thermodynamic aspects. According to our B3PW calculations, B-N impurities in this situation can reduce the band gap of T-carbon from 2.95 eV to 2.55 eV, making this material to be a promising photocatalyst. Through the study of its transport properties, we can also conclude that B-N co-doping cannot improve th…
Giant piezoelectricity in B/N doped 4,12,2-graphyne
2020
Abstract The effects of boron (B) and nitrogen (N) substitutions in 4,12,2-graphyne on its geometric structure and mechanical as well as electronic properties have been systematically investigated with the aid of density functional theory (DFT). The trend in the elastic properties of the substituted systems is determined by the doping positions and the type of the dopants. The Bader charge analysis reveals that the N dopant at the sp-site destroys the acetylenic linkage in 4,12,2-graphyne, but instead tends to form a polar bond, or even possibly a charge-shift bond. In particular, an obvious in-plane piezoelectricity is induced by foreign atom substitutions owing to the deformation of the p…