0000000000082671
AUTHOR
Ya-kun Chen
Elastic, electronic and optical properties of boron- and nitrogen-doped 4,12,4-graphyne nanosheet
Abstract The effects of boron (B) and nitrogen (N) dopants on 4,12,4-graphyne have been systematically investigated with density functional theory (DFT) calculations. The charge density analysis reveals that the N dopant at the sp-site destroys the acetylenic linkage in 4,12,4-graphyne, but instead tends to form a polar bond. The B- and N-doped 4,12,4-graphyne systems exhibit p- and n- semiconductor characters, respectively. Some obvious spin splitting polarizations can be observed in their band structures and DOS. Moreover, there is a giant difference in effective masses between electrons and electron holes, especially for B-doped 4,12,4-graphyne at C5 site. The directional electron and el…
Giant piezoelectricity in B/N doped 4,12,2-graphyne
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…