Dopant–dopant interactions in beryllium doped indium gallium arsenide: An ab initio study
We present an ab initio study of dopant–dopant interactions in beryllium-doped InGaAs. We consider defect formation energies of various interstitial and substitutional defects and their combinations. We find that all substitutional–substitutional interactions could be neglected. On the other hand, i...
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| Format: | Journal Article |
| Language: | English |
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2018
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| Online Access: | https://hdl.handle.net/10356/88630 http://hdl.handle.net/10220/44673 |
| _version_ | 1826130294424469504 |
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| author | Kulish, Vadym Liu, Wenyuan Benistant, Francis Manzhos, Sergei |
| author2 | School of Physical and Mathematical Sciences |
| author_facet | School of Physical and Mathematical Sciences Kulish, Vadym Liu, Wenyuan Benistant, Francis Manzhos, Sergei |
| author_sort | Kulish, Vadym |
| collection | NTU |
| description | We present an ab initio study of dopant–dopant interactions in beryllium-doped InGaAs. We consider defect formation energies of various interstitial and substitutional defects and their combinations. We find that all substitutional–substitutional interactions could be neglected. On the other hand, interactions involving an interstitial defect are significant. Specially, interstitial Be is stabilized by about 0.9/1.0 eV in the presence of one/two BeGa substitutionals. Ga interstitial is also substantially stabilized by Be substitutionals. Two Be interstitials can form a metastable Be–Be–Ga complex with a dissociation energy of 0.26 eV/Be. Therefore, interstitial defects and defect–defect interactions should be considered in accurate models of Be-doped InGaAs. We suggest that In and Ga should be treated as separate atoms and not lumped into a single effective group III element, as has been done before. We identified dopant-centred states which indicate the presence of other charge states at finite temperatures, specifically, the presence of Beint +1 (as opposed to Beint +2 at 0 K). |
| first_indexed | 2024-10-01T07:54:07Z |
| format | Journal Article |
| id | ntu-10356/88630 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T07:54:07Z |
| publishDate | 2018 |
| record_format | dspace |
| spelling | ntu-10356/886302023-02-28T19:35:46Z Dopant–dopant interactions in beryllium doped indium gallium arsenide: An ab initio study Kulish, Vadym Liu, Wenyuan Benistant, Francis Manzhos, Sergei School of Physical and Mathematical Sciences Semiconducting Diffusion We present an ab initio study of dopant–dopant interactions in beryllium-doped InGaAs. We consider defect formation energies of various interstitial and substitutional defects and their combinations. We find that all substitutional–substitutional interactions could be neglected. On the other hand, interactions involving an interstitial defect are significant. Specially, interstitial Be is stabilized by about 0.9/1.0 eV in the presence of one/two BeGa substitutionals. Ga interstitial is also substantially stabilized by Be substitutionals. Two Be interstitials can form a metastable Be–Be–Ga complex with a dissociation energy of 0.26 eV/Be. Therefore, interstitial defects and defect–defect interactions should be considered in accurate models of Be-doped InGaAs. We suggest that In and Ga should be treated as separate atoms and not lumped into a single effective group III element, as has been done before. We identified dopant-centred states which indicate the presence of other charge states at finite temperatures, specifically, the presence of Beint +1 (as opposed to Beint +2 at 0 K). MOE (Min. of Education, S’pore) Published version 2018-04-11T09:28:13Z 2019-12-06T17:07:40Z 2018-04-11T09:28:13Z 2019-12-06T17:07:40Z 2018 Journal Article Kulish, V., Liu, W., Benistant, F., & Manzhos, S. (2018). Dopant–dopant interactions in beryllium doped indium gallium arsenide: An ab initio study. Journal of Materials Research, 33(4), 401-413. 0884-2914 https://hdl.handle.net/10356/88630 http://hdl.handle.net/10220/44673 10.1557/jmr.2017.474 en Journal of Materials Research © 2018. Materials Research Society. This paper was published in Journal of Materials Research and is made available as an electronic reprint (preprint) with permission of Materials Research Society. The published version is available at: [http://dx.doi.org/10.1557/jmr.2017.474]. One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law. 13 p. application/pdf |
| spellingShingle | Semiconducting Diffusion Kulish, Vadym Liu, Wenyuan Benistant, Francis Manzhos, Sergei Dopant–dopant interactions in beryllium doped indium gallium arsenide: An ab initio study |
| title | Dopant–dopant interactions in beryllium doped indium gallium arsenide: An ab initio study |
| title_full | Dopant–dopant interactions in beryllium doped indium gallium arsenide: An ab initio study |
| title_fullStr | Dopant–dopant interactions in beryllium doped indium gallium arsenide: An ab initio study |
| title_full_unstemmed | Dopant–dopant interactions in beryllium doped indium gallium arsenide: An ab initio study |
| title_short | Dopant–dopant interactions in beryllium doped indium gallium arsenide: An ab initio study |
| title_sort | dopant dopant interactions in beryllium doped indium gallium arsenide an ab initio study |
| topic | Semiconducting Diffusion |
| url | https://hdl.handle.net/10356/88630 http://hdl.handle.net/10220/44673 |
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