960化工网
The influence of dopants on aW-phase antimonene: theoretical investigations
Qian Zhang,Weiwei Ju,Yanling Liu,Jiahui Li
RSC Advances Pub Date : 02/14/2020 00:00:00 , DOI:10.1039/C9RA10772J
Abstract

We systemically investigate the effect of dopants on the geometrics, electronic and magnetic properties of asymmetric washboard structure of antimonene (aW-Sb) by using density functional theory (DFT) calculations. The large binding energies and short bond lengths indicate the doped systems still maintain high stability. Pristine aW-Sb is a nonmagnetic semiconductor with a narrow band gap, while the doped aW-Sb exhibit metallic by doping. Furthermore, the Ti, V, Cr, Mn and Fe doping induced magnetic states, and the result of spin density indicates that the magnetic moments are mainly localized at dopant and the adjacent Sb atoms.

Graphical abstract: The influence of dopants on aW-phase antimonene: theoretical investigations
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