First-principles investigation of polytypic defects in InP
Abstract In this paper we study polytypic defects in Indium Phosphide (InP) using the complementary first-principles methods of density functional theory and non-equilibrium Greens functions. Specifically we study interfaces between the ground state Zincblende crystal structure and the meta-stable W...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2022-11-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-022-24239-w |
| _version_ | 1811318116965154816 |
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| author | Christian Dam Vedel Søren Smidstrup Vihar P. Georgiev |
| author_facet | Christian Dam Vedel Søren Smidstrup Vihar P. Georgiev |
| author_sort | Christian Dam Vedel |
| collection | DOAJ |
| description | Abstract In this paper we study polytypic defects in Indium Phosphide (InP) using the complementary first-principles methods of density functional theory and non-equilibrium Greens functions. Specifically we study interfaces between the ground state Zincblende crystal structure and the meta-stable Wurtzite phase, with an emphasis on the rotational twin plane defect, which forms due to the polytypic nature of InP. We found that the transition of the band structure across the interface is anisotropic and lasts 7 nm (3.5 nm). Due to this, a crystal-phase quantum well would require a minimal width of 10 nm, which eliminates rotational twin planes as possible quantum wells. We also found that for conducting current, the interfaces increase conductivity along the defect-plane ([11 $$\bar{2}$$ 2 ¯ ]), whereas due to real growth limitations, despite the interfaces reducing conductivity across the defect-plane ([111]), we found that a high degree of polytypic defects are still desirable. This was argued to be the case, due to a higher fraction of Wurtzite segments in a highly phase-intermixed system. |
| first_indexed | 2024-04-13T12:20:25Z |
| format | Article |
| id | doaj.art-47849e0d764f4b838fdc88009529cc15 |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-04-13T12:20:25Z |
| publishDate | 2022-11-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-47849e0d764f4b838fdc88009529cc152022-12-22T02:47:14ZengNature PortfolioScientific Reports2045-23222022-11-0112111110.1038/s41598-022-24239-wFirst-principles investigation of polytypic defects in InPChristian Dam Vedel0Søren Smidstrup1Vihar P. Georgiev2Device Modelling Group, James Watt School of Engineering, University of GlasgowSynopsys Denmark ApSDevice Modelling Group, James Watt School of Engineering, University of GlasgowAbstract In this paper we study polytypic defects in Indium Phosphide (InP) using the complementary first-principles methods of density functional theory and non-equilibrium Greens functions. Specifically we study interfaces between the ground state Zincblende crystal structure and the meta-stable Wurtzite phase, with an emphasis on the rotational twin plane defect, which forms due to the polytypic nature of InP. We found that the transition of the band structure across the interface is anisotropic and lasts 7 nm (3.5 nm). Due to this, a crystal-phase quantum well would require a minimal width of 10 nm, which eliminates rotational twin planes as possible quantum wells. We also found that for conducting current, the interfaces increase conductivity along the defect-plane ([11 $$\bar{2}$$ 2 ¯ ]), whereas due to real growth limitations, despite the interfaces reducing conductivity across the defect-plane ([111]), we found that a high degree of polytypic defects are still desirable. This was argued to be the case, due to a higher fraction of Wurtzite segments in a highly phase-intermixed system.https://doi.org/10.1038/s41598-022-24239-w |
| spellingShingle | Christian Dam Vedel Søren Smidstrup Vihar P. Georgiev First-principles investigation of polytypic defects in InP Scientific Reports |
| title | First-principles investigation of polytypic defects in InP |
| title_full | First-principles investigation of polytypic defects in InP |
| title_fullStr | First-principles investigation of polytypic defects in InP |
| title_full_unstemmed | First-principles investigation of polytypic defects in InP |
| title_short | First-principles investigation of polytypic defects in InP |
| title_sort | first principles investigation of polytypic defects in inp |
| url | https://doi.org/10.1038/s41598-022-24239-w |
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