First-principles study on electronic and optical properties of Mg-N dual-acceptor codoped CuAlO2
Incorporation of impurities in CuAlO _2 provides an opportunities to modulate its electronic and optical properties, which can be exploited for the applications of optoelectronic devices. Among the various elements doped of CuAlO _2 , research on the codoping magnesium (Mg) with nitrogen (N) which m...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2021-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/abd9fa |
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| author | Weiwei Liu Shuangpeng Wang Chenglin Liu Xiaobo Chen Hongxia Chen Zhongzheng Miao |
| author_facet | Weiwei Liu Shuangpeng Wang Chenglin Liu Xiaobo Chen Hongxia Chen Zhongzheng Miao |
| author_sort | Weiwei Liu |
| collection | DOAJ |
| description | Incorporation of impurities in CuAlO _2 provides an opportunities to modulate its electronic and optical properties, which can be exploited for the applications of optoelectronic devices. Among the various elements doped of CuAlO _2 , research on the codoping magnesium (Mg) with nitrogen (N) which may be a promising way for fabricating p-type CuAlO _2 is still limited. Here, the first-principles calculation based on density functional theory was used to investigate the electronic and optical properties of Mg-doped, N-doped and Mg–N codoped CuAlO _2 . Compared with the undoped CuAlO _2 , the lattice parameters a and c of the Mg–N codoped CuAlO _2 become larger and smaller, respectively. The acceptor level induced by 2 p state of N in N-doped CuAlO _2 is very deep. The undoped and Mg-doped CuAlO _2 has indirect band gap. Whether the deep acceptor level or the indirect band gap, it is unfavorable to p -type doping or light emission. Due to the hybridization of 3 p state of Mg and 2 p state of N on the top of the valence band, the Mg–N codoped CuAlO _2 not only has a direct band gap, but also has a shallower acceptor level (about 0.24 eV above the top of the valence band). The optical properties of CuAlO _2 changes obviously after Mg–N codoping in the area of low energy. These results suggest that the possibility of enhancing the hole concentration in CuAlO _2 by Mg–N dual-acceptor codoping which will be beneficial to the application of CuAlO _2 in optoelectronic devices. |
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| format | Article |
| id | doaj.art-a48ffd3dc3fa44518f79ba695ab47465 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:42:20Z |
| publishDate | 2021-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-a48ffd3dc3fa44518f79ba695ab474652023-08-09T15:54:43ZengIOP PublishingMaterials Research Express2053-15912021-01-018101590410.1088/2053-1591/abd9faFirst-principles study on electronic and optical properties of Mg-N dual-acceptor codoped CuAlO2Weiwei Liu0https://orcid.org/0000-0003-2113-2136Shuangpeng Wang1Chenglin Liu2Xiaobo Chen3Hongxia Chen4Zhongzheng Miao5Department of Physics and Electronic Engineering, Yancheng Teachers University , Yancheng 224002, People’s Republic of China; Institute of Applied Physics and Materials Engineering, University of Macau , Taipa, Macao, SAR, 999078 People’s Republic of ChinaInstitute of Applied Physics and Materials Engineering, University of Macau , Taipa, Macao, SAR, 999078 People’s Republic of ChinaDepartment of Physics and Electronic Engineering, Yancheng Teachers University , Yancheng 224002, People’s Republic of ChinaDepartment of Physics and Electronic Engineering, Yancheng Teachers University , Yancheng 224002, People’s Republic of ChinaDepartment of Physics and Electronic Engineering, Yancheng Teachers University , Yancheng 224002, People’s Republic of ChinaDepartment of Physics and Electronic Engineering, Yancheng Teachers University , Yancheng 224002, People’s Republic of ChinaIncorporation of impurities in CuAlO _2 provides an opportunities to modulate its electronic and optical properties, which can be exploited for the applications of optoelectronic devices. Among the various elements doped of CuAlO _2 , research on the codoping magnesium (Mg) with nitrogen (N) which may be a promising way for fabricating p-type CuAlO _2 is still limited. Here, the first-principles calculation based on density functional theory was used to investigate the electronic and optical properties of Mg-doped, N-doped and Mg–N codoped CuAlO _2 . Compared with the undoped CuAlO _2 , the lattice parameters a and c of the Mg–N codoped CuAlO _2 become larger and smaller, respectively. The acceptor level induced by 2 p state of N in N-doped CuAlO _2 is very deep. The undoped and Mg-doped CuAlO _2 has indirect band gap. Whether the deep acceptor level or the indirect band gap, it is unfavorable to p -type doping or light emission. Due to the hybridization of 3 p state of Mg and 2 p state of N on the top of the valence band, the Mg–N codoped CuAlO _2 not only has a direct band gap, but also has a shallower acceptor level (about 0.24 eV above the top of the valence band). The optical properties of CuAlO _2 changes obviously after Mg–N codoping in the area of low energy. These results suggest that the possibility of enhancing the hole concentration in CuAlO _2 by Mg–N dual-acceptor codoping which will be beneficial to the application of CuAlO _2 in optoelectronic devices.https://doi.org/10.1088/2053-1591/abd9faMg–N codoped CuAlO2electronic structuresoptical propertiesfirst-principles |
| spellingShingle | Weiwei Liu Shuangpeng Wang Chenglin Liu Xiaobo Chen Hongxia Chen Zhongzheng Miao First-principles study on electronic and optical properties of Mg-N dual-acceptor codoped CuAlO2 Materials Research Express Mg–N codoped CuAlO2 electronic structures optical properties first-principles |
| title | First-principles study on electronic and optical properties of Mg-N dual-acceptor codoped CuAlO2 |
| title_full | First-principles study on electronic and optical properties of Mg-N dual-acceptor codoped CuAlO2 |
| title_fullStr | First-principles study on electronic and optical properties of Mg-N dual-acceptor codoped CuAlO2 |
| title_full_unstemmed | First-principles study on electronic and optical properties of Mg-N dual-acceptor codoped CuAlO2 |
| title_short | First-principles study on electronic and optical properties of Mg-N dual-acceptor codoped CuAlO2 |
| title_sort | first principles study on electronic and optical properties of mg n dual acceptor codoped cualo2 |
| topic | Mg–N codoped CuAlO2 electronic structures optical properties first-principles |
| url | https://doi.org/10.1088/2053-1591/abd9fa |
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