Stress induced half-metallicity in surface defected germanium nanowires
Germanium nanowires (GeNWs) with single, double, quadruple and octuple surface dangling bonds (SDBs) are investigated using density-functional-theory calculations. We show that single SDB defected GeNWs remain semiconducting as their non-defected form while double or multiple SDB defects result in e...
| Main Authors: | , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2013
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| Online Access: | https://hdl.handle.net/10356/100124 http://hdl.handle.net/10220/11032 |
| _version_ | 1826120491208802304 |
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| author | Sk, Mahasin Alam Ng, Man-Fai Yang, Shuo-Wang Lim, Kok Hwa |
| author2 | School of Chemical and Biomedical Engineering |
| author_facet | School of Chemical and Biomedical Engineering Sk, Mahasin Alam Ng, Man-Fai Yang, Shuo-Wang Lim, Kok Hwa |
| author_sort | Sk, Mahasin Alam |
| collection | NTU |
| description | Germanium nanowires (GeNWs) with single, double, quadruple and octuple surface dangling bonds (SDBs) are investigated using density-functional-theory calculations. We show that single SDB defected GeNWs remain semiconducting as their non-defected form while double or multiple SDB defects result in either semiconducting or metallic GeNWs, depending on the defect's locations on the surface. More importantly, we show that the electronic properties of surface defected GeNWs can also be fine-tuned by applying tensile and compressive strains. Upon the right loading, the surface defected GeNWs become half-metallic. In addition, we determine that the surface defected GeNWs can be classified into three classes: (1) GeNWs with zero magnetic moment, which are either metallic or semiconducting; (2) GeNWs with net magnetic moments equal to the number of SDBs, which are semiconducting with distinct spin-up and spin-down configurations; and (3) GeNWs with net magnetic moments significantly lower than the number of SDBs. We also find that only the defected GeNWs that fall under (3) are potentially half-metallic. Our results predict that half-metallic GeNWs can be obtained via engineering of the surface defects and the structures without the presence of impurity dopants. |
| first_indexed | 2024-10-01T05:17:38Z |
| format | Journal Article |
| id | ntu-10356/100124 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T05:17:38Z |
| publishDate | 2013 |
| record_format | dspace |
| spelling | ntu-10356/1001242020-04-22T09:07:47Z Stress induced half-metallicity in surface defected germanium nanowires Sk, Mahasin Alam Ng, Man-Fai Yang, Shuo-Wang Lim, Kok Hwa School of Chemical and Biomedical Engineering Germanium nanowires (GeNWs) with single, double, quadruple and octuple surface dangling bonds (SDBs) are investigated using density-functional-theory calculations. We show that single SDB defected GeNWs remain semiconducting as their non-defected form while double or multiple SDB defects result in either semiconducting or metallic GeNWs, depending on the defect's locations on the surface. More importantly, we show that the electronic properties of surface defected GeNWs can also be fine-tuned by applying tensile and compressive strains. Upon the right loading, the surface defected GeNWs become half-metallic. In addition, we determine that the surface defected GeNWs can be classified into three classes: (1) GeNWs with zero magnetic moment, which are either metallic or semiconducting; (2) GeNWs with net magnetic moments equal to the number of SDBs, which are semiconducting with distinct spin-up and spin-down configurations; and (3) GeNWs with net magnetic moments significantly lower than the number of SDBs. We also find that only the defected GeNWs that fall under (3) are potentially half-metallic. Our results predict that half-metallic GeNWs can be obtained via engineering of the surface defects and the structures without the presence of impurity dopants. 2013-07-09T02:11:38Z 2019-12-06T20:17:07Z 2013-07-09T02:11:38Z 2019-12-06T20:17:07Z 2012 2012 Journal Article Sk, M. A., Ng, M.-F., Yang, S.-W., & Lim, K. H. (2012). Stress induced half-metallicity in surface defected germanium nanowires. Physical Chemistry Chemical Physics, 14(3), 1166-1174. 1463-9076 https://hdl.handle.net/10356/100124 http://hdl.handle.net/10220/11032 10.1039/C1CP22262G en Physical chemistry chemical physics © 2012 The Owner Societies. |
| spellingShingle | Sk, Mahasin Alam Ng, Man-Fai Yang, Shuo-Wang Lim, Kok Hwa Stress induced half-metallicity in surface defected germanium nanowires |
| title | Stress induced half-metallicity in surface defected germanium nanowires |
| title_full | Stress induced half-metallicity in surface defected germanium nanowires |
| title_fullStr | Stress induced half-metallicity in surface defected germanium nanowires |
| title_full_unstemmed | Stress induced half-metallicity in surface defected germanium nanowires |
| title_short | Stress induced half-metallicity in surface defected germanium nanowires |
| title_sort | stress induced half metallicity in surface defected germanium nanowires |
| url | https://hdl.handle.net/10356/100124 http://hdl.handle.net/10220/11032 |
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