First-Principles Study of the Electronic Properties of B/N Atom Doped Silicene Nanoribbons
| Autor: | Chang-wen Zhang, Pei-ji Wang, Hang-xing Luan, Fu-bao Zheng |
|---|---|
| Rok vydání: | 2013 |
| Předmět: |
Materials science
Condensed matter physics business.industry Band gap Silicene Doping chemistry.chemical_element Surfaces Coatings and Films Electronic Optical and Magnetic Materials Metal Condensed Matter::Materials Science General Energy Gapless playback Semiconductor Zigzag chemistry Condensed Matter::Superconductivity visual_art visual_art.visual_art_medium Condensed Matter::Strongly Correlated Electrons Physical and Theoretical Chemistry business Boron |
| Zdroj: | The Journal of Physical Chemistry C. 117:13620-13626 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/jp4005357 |
| Popis: | On the basis of first-principles calculations, we study the geometric, electronic, and magnetic properties of silicene nanoribbons (SiNRs) doped by the boron/nitrogen (B/N) bonded pair at different sites. Total energies analysis indicate that the B/N pair tends to be doped at the edge of SiNRs and that the B/N pair doping in the armchair SiNRs (ASiNRs) is easier to carry out than the unbonded B/N pair doping in ASiNRs. Different from the metallic states associated with the singly substituted N or B atom at the edge in ASiNRs, the B/N bonded pair doping results in a semiconducting character, where the energy gap of ASiNR can be adjusted, dependent on the B/N pair doping sites in ASiNR. For zigzag SiNRs (ZSiNRs), the introduction of the B/N pair results in a transition from nonmagnetic to spin-polarized states, which is attributed to the perturbation of π and π* states localized at the doped ZSiNR edge. More importantly, the marvelous spin gapless semiconductor character with 100% spin polarized currents ar... |
| Databáze: | OpenAIRE |
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