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RESEARCH PRODUCT

Elastic, electronic and optical properties of boron- and nitrogen-doped 4,12,4-graphyne nanosheet

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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 electronic thermal conductivities at C5 site are also estimated by performing the Boltzmann’s semiclassical transport calculations. In addition, both B- and N-doped systems are highly sensitive to light from the infrared to the ultra-violet regions under parallel polarization. However, the photoresponse is very weak under perpendicular polarization.