First Principles Study on Li-doped and Li,O-codoped AlN
This paper focuses on the detailed investigation of the structural and electronic properties of wurtzite AlN crystals doped by Li with and without oxygen with the first principles calculation. All the calculations have exhibited significant structural distortions. Compared with the monoclinic doping...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Kaunas University of Technology
2019-01-01
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| Series: | Medžiagotyra |
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| Online Access: | http://matsc.ktu.lt/index.php/MatSc/article/view/19138 |
| _version_ | 1828868297383215104 |
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| author | Honglei WU Zuoyan QIN Zheng YAN Zhenhua SUN Baikui Li Ruisheng ZHENG |
| author_facet | Honglei WU Zuoyan QIN Zheng YAN Zhenhua SUN Baikui Li Ruisheng ZHENG |
| author_sort | Honglei WU |
| collection | DOAJ |
| description | This paper focuses on the detailed investigation of the structural and electronic properties of wurtzite AlN crystals doped by Li with and without oxygen with the first principles calculation. All the calculations have exhibited significant structural distortions. Compared with the monoclinic doping, the oxygen codoping has improved the structure deformation and lowered the formation energy of Li dopants. The calculated electronic density of states (DOS) reveals that all doping configurations still preserve semiconductor characteristics. The states around the valence band maximum cross the Fermi level, which implies p-type doping. The induced extra levels are extremely localized and flat in Li-doped AlN while much more delocalized in oxygen codoped models. The mono-doping of Li is in general energetically unfavorable while the codoping improves the formation and makes the intercalation of Li more stable in AlN. According to the results, the codoping configuration of Li with O in AlN has provided a useful way of modifying the corresponding properties. |
| first_indexed | 2024-12-13T05:29:33Z |
| format | Article |
| id | doaj.art-f85f33be11b247ec82d84235cbec2343 |
| institution | Directory Open Access Journal |
| issn | 1392-1320 2029-7289 |
| language | English |
| last_indexed | 2024-12-13T05:29:33Z |
| publishDate | 2019-01-01 |
| publisher | Kaunas University of Technology |
| record_format | Article |
| series | Medžiagotyra |
| spelling | doaj.art-f85f33be11b247ec82d84235cbec23432022-12-21T23:58:07ZengKaunas University of TechnologyMedžiagotyra1392-13202029-72892019-01-01251172010.5755/j01.ms.25.1.191389615First Principles Study on Li-doped and Li,O-codoped AlNHonglei WUZuoyan QINZheng YANZhenhua SUNBaikui LiRuisheng ZHENGThis paper focuses on the detailed investigation of the structural and electronic properties of wurtzite AlN crystals doped by Li with and without oxygen with the first principles calculation. All the calculations have exhibited significant structural distortions. Compared with the monoclinic doping, the oxygen codoping has improved the structure deformation and lowered the formation energy of Li dopants. The calculated electronic density of states (DOS) reveals that all doping configurations still preserve semiconductor characteristics. The states around the valence band maximum cross the Fermi level, which implies p-type doping. The induced extra levels are extremely localized and flat in Li-doped AlN while much more delocalized in oxygen codoped models. The mono-doping of Li is in general energetically unfavorable while the codoping improves the formation and makes the intercalation of Li more stable in AlN. According to the results, the codoping configuration of Li with O in AlN has provided a useful way of modifying the corresponding properties.http://matsc.ktu.lt/index.php/MatSc/article/view/19138semiconductorAlNcodopingfirst principles |
| spellingShingle | Honglei WU Zuoyan QIN Zheng YAN Zhenhua SUN Baikui Li Ruisheng ZHENG First Principles Study on Li-doped and Li,O-codoped AlN Medžiagotyra semiconductor AlN codoping first principles |
| title | First Principles Study on Li-doped and Li,O-codoped AlN |
| title_full | First Principles Study on Li-doped and Li,O-codoped AlN |
| title_fullStr | First Principles Study on Li-doped and Li,O-codoped AlN |
| title_full_unstemmed | First Principles Study on Li-doped and Li,O-codoped AlN |
| title_short | First Principles Study on Li-doped and Li,O-codoped AlN |
| title_sort | first principles study on li doped and li o codoped aln |
| topic | semiconductor AlN codoping first principles |
| url | http://matsc.ktu.lt/index.php/MatSc/article/view/19138 |
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