Prediction of the electronic structure of single-walled black phosphorus nanotubes
Due to its high carrier mobility and tunable bandgap, phosphorene has been the subject of immense interest recently. Herein, we show using density functional theory based calculations that black phosphorus (BP) nanotubes are achievable. Moreover, the electronic properties of BP nanotubes are explore...
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| Published in | Physical chemistry chemical physics : PCCP Vol. 18; no. 22; pp. 15177 - 15181 |
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| Format | Journal Article |
| Language | English |
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01.06.2016
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| Abstract | Due to its high carrier mobility and tunable bandgap, phosphorene has been the subject of immense interest recently. Herein, we show using density functional theory based calculations that black phosphorus (BP) nanotubes are achievable. Moreover, the electronic properties of BP nanotubes are explored. In contrast to their monolayer and bulk counterparts, most BP nanotubes possess indirect band gaps. In addition, strong anisotropic electronic behaviors are observed between zigzag and armchair nanotubes. Semiconducting to semi-metallic transition occurs only for zigzag tubes when its diameter shrinks to ∼1.5 nm. This difference is strongly related to the bond bending after the formation of the nanotubes which governs the s-p hybridization, as well as electron distribution in different p orbitals and this eventually determines the electronic structure of BP nanotubes.
Size dependent electronic structure of black phosphorus nanotubes. |
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| AbstractList | Due to its high carrier mobility and tunable bandgap, phosphorene has been the subject of immense interest recently. Herein, we show using density functional theory based calculations that black phosphorus (BP) nanotubes are achievable. Moreover, the electronic properties of BP nanotubes are explored. In contrast to their monolayer and bulk counterparts, most BP nanotubes possess indirect band gaps. In addition, strong anisotropic electronic behaviors are observed between zigzag and armchair nanotubes. Semiconducting to semi-metallic transition occurs only for zigzag tubes when its diameter shrinks to ∼1.5 nm. This difference is strongly related to the bond bending after the formation of the nanotubes which governs the s-p hybridization, as well as electron distribution in different p orbitals and this eventually determines the electronic structure of BP nanotubes. Due to its high carrier mobility and tunable bandgap, phosphorene has been the subject of immense interest recently. Herein, we show using density functional theory based calculations that black phosphorus (BP) nanotubes are achievable. Moreover, the electronic properties of BP nanotubes are explored. In contrast to their monolayer and bulk counterparts, most BP nanotubes possess indirect band gaps. In addition, strong anisotropic electronic behaviors are observed between zigzag and armchair nanotubes. Semiconducting to semi-metallic transition occurs only for zigzag tubes when its diameter shrinks to ∼1.5 nm. This difference is strongly related to the bond bending after the formation of the nanotubes which governs the s-p hybridization, as well as electron distribution in different p orbitals and this eventually determines the electronic structure of BP nanotubes. Size dependent electronic structure of black phosphorus nanotubes. Due to its high carrier mobility and tunable bandgap, phosphorene has been the subject of immense interest recently. Herein, we show using density functional theory based calculations that black phosphorus (BP) nanotubes are achievable. Moreover, the electronic properties of BP nanotubes are explored. In contrast to their monolayer and bulk counterparts, most BP nanotubes possess indirect band gaps. In addition, strong anisotropic electronic behaviors are observed between zigzag and armchair nanotubes. Semiconducting to semi-metallic transition occurs only for zigzag tubes when its diameter shrinks to similar to 1.5 nm. This difference is strongly related to the bond bending after the formation of the nanotubes which governs the s-p hybridization, as well as electron distribution in different p orbitals and this eventually determines the electronic structure of BP nanotubes. |
| Author | Tao, Junguang Chen, Guifeng Guan, Lixiu |
| AuthorAffiliation | School of Science School of Materials Science and Engineering Key Lab. for New Type of Functional Materials in Hebei Province Hebei University of Technology |
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| Author_xml | – sequence: 1 givenname: Lixiu surname: Guan fullname: Guan, Lixiu – sequence: 2 givenname: Guifeng surname: Chen fullname: Chen, Guifeng – sequence: 3 givenname: Junguang surname: Tao fullname: Tao, Junguang |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/27198550$$D View this record in MEDLINE/PubMed |
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| Snippet | Due to its high carrier mobility and tunable bandgap, phosphorene has been the subject of immense interest recently. Herein, we show using density functional... |
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| SubjectTerms | Anisotropy Bend strength Electronic structure Electronics Energy gaps (solid state) Nanotubes Orbitals Phosphorus |
| Title | Prediction of the electronic structure of single-walled black phosphorus nanotubes |
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