Electronic structures of WS2 armchair nanoribbons doped with transition metals

Yan-Hong Chen; Chi-Hsuan Lee; Shun-Jen Cheng; Chih-Kai Yang

doi:10.1038/s41598-020-73602-2

Electronic structures of WS₂ armchair nanoribbons doped with transition metals

Sci Rep. 2020 Oct 5;10(1):16452. doi: 10.1038/s41598-020-73602-2.

Authors

Yan-Hong Chen¹, Chi-Hsuan Lee², Shun-Jen Cheng¹, Chih-Kai Yang³

Affiliations

¹ Department of Electrophysics, National Chiao Tung University, Hsinchu, Taiwan, ROC.
² Graduate Institute of Applied Physics, National Chengchi University, Taipei, Taiwan, ROC.
³ Graduate Institute of Applied Physics, National Chengchi University, Taipei, Taiwan, ROC. ckyang@nccu.edu.tw.

Abstract

Armchair WS₂ nanoribbons are semiconductors with band gaps close to 0.5 eV. If some of the W atoms in the ribbon are replaced by transition metals, the impurity states can tremendously affect the overall electronic structure of the doped ribbon. By using first-principles calculations based on density functional theory, we investigated substitutional doping of Ti, V, Cr, Mn, Fe, and Co at various positions on WS₂ ribbons of different widths. We found that Fe-doped ribbons can have two-channel conduction in the middle segment of the ribbon and at the edges, carrying opposite spins separately. Many Co-doped ribbons are transformed into spin filters that exhibit 100% spin-polarized conduction. These results will be useful for spintronics and nanoelectronic circuit design.