Embedded carbon nanowire in black phosphorene and C-doping: the rule to control electronic properties
| Autor: | Renan N. Pedrosa, Wanderlã L. Scopel, Rodrigo G. Amorim |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
Band gap Nanowire Bioengineering 02 engineering and technology 010402 general chemistry Elementary charge 01 natural sciences Condensed Matter::Materials Science chemistry.chemical_compound General Materials Science Electrical and Electronic Engineering Condensed matter physics business.industry Mechanical Engineering Doping Conductance General Chemistry 021001 nanoscience & nanotechnology 0104 chemical sciences Phosphorene Semiconductor chemistry Mechanics of Materials Condensed Matter::Strongly Correlated Electrons Density functional theory 0210 nano-technology business |
| Zdroj: | Nanotechnology. 31(27) |
| ISSN: | 1361-6528 |
| Popis: | Tuning the properties of black phosphorene such as structural, electronic and transport are explored via substitutional C-doping. We employed density functional theory calculations in combination with the non-equilibrium Green's function for modeling the systems. Our results revealed that substitutional C-doped phosphorene is energetically favorable and ruled by the exothermic process. We also found that C-doping induces a change of the electric properties, such as a semiconductor-to-metal transition for the most lower concentration and zig-zag C-wire. Furthermore, for an armchair C-wire at the highest concentration, the semiconductor character is kept, meanwhile direct-to-indirect transitions are observed in the band gap nature. The band structures show that there exists a dependence of the electronic charge transport with the directional character of the C-doped configuration. The findings demonstrate that the directional doping could play a key role for the conductance of a 2D platform. |
| Databáze: | OpenAIRE |
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