First Principles Study of Electronic and Optical Properties of Al‐P Co‐Doped ZnO in the Presence of Zn Vacancies
Abstract The BP neural network optimized by the Adam algorithm was used to predict the defect formation energy of Al−P co‐doped ZnO systems with different concentrations of P replacing O under the presence of different concentrations of VZn. It was found that the easily formed AlZnPo‐1VZn, AlZnPO‐2V...
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Wiley-VCH
2024-12-01
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| Series: | ChemistryOpen |
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| Online Access: | https://doi.org/10.1002/open.202400222 |
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| author | Zhengguang Guo Yonghong Yao Jin Liu |
| author_facet | Zhengguang Guo Yonghong Yao Jin Liu |
| author_sort | Zhengguang Guo |
| collection | DOAJ |
| description | Abstract The BP neural network optimized by the Adam algorithm was used to predict the defect formation energy of Al−P co‐doped ZnO systems with different concentrations of P replacing O under the presence of different concentrations of VZn. It was found that the easily formed AlZnPo‐1VZn, AlZnPO‐2VZn, and AlZn2PO‐1VZn systems. The first principles of density function were used to study the geometric, electronic, and optical properties of each system. The simulation results show that the bandgap values of the three systems have decreased relative to the intrinsic ZnO, among which AlZnPO‐1VZn and AlZnPO‐2VZn is still a p‐type conductive system, AlZnPO‐2VZn has the highest conductivity. From the analysis of reflectivity, absorption rate, and light transmittance, AlZn2PO‐1VZn has the most relatively excellent optical properties, followed by AlznPo‐2VZn. |
| format | Article |
| id | doaj-art-eda0f1f8acdd40c2bdbdd900b519f1dc |
| institution | OA Journals |
| issn | 2191-1363 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | Wiley-VCH |
| record_format | Article |
| series | ChemistryOpen |
| spelling | doaj-art-eda0f1f8acdd40c2bdbdd900b519f1dc2025-08-20T02:20:51ZengWiley-VCHChemistryOpen2191-13632024-12-011312n/an/a10.1002/open.202400222First Principles Study of Electronic and Optical Properties of Al‐P Co‐Doped ZnO in the Presence of Zn VacanciesZhengguang Guo0Yonghong Yao1Jin Liu2Department of Control Engineering Wuxi Institute of Technology Jiangsu 214000 ChinaDepartment of Control Engineering Wuxi Institute of Technology Jiangsu 214000 ChinaLaboratory of Advanced Design, Manufacturing & Reliability for MEMS/NEMS/OEDS School of Mechanical Engineering Jiangsu University Jiangsu 212013 ChinaAbstract The BP neural network optimized by the Adam algorithm was used to predict the defect formation energy of Al−P co‐doped ZnO systems with different concentrations of P replacing O under the presence of different concentrations of VZn. It was found that the easily formed AlZnPo‐1VZn, AlZnPO‐2VZn, and AlZn2PO‐1VZn systems. The first principles of density function were used to study the geometric, electronic, and optical properties of each system. The simulation results show that the bandgap values of the three systems have decreased relative to the intrinsic ZnO, among which AlZnPO‐1VZn and AlZnPO‐2VZn is still a p‐type conductive system, AlZnPO‐2VZn has the highest conductivity. From the analysis of reflectivity, absorption rate, and light transmittance, AlZn2PO‐1VZn has the most relatively excellent optical properties, followed by AlznPo‐2VZn.https://doi.org/10.1002/open.202400222Adam(Al−P)-ZnOFirst-principlesOptoelectronic properties |
| spellingShingle | Zhengguang Guo Yonghong Yao Jin Liu First Principles Study of Electronic and Optical Properties of Al‐P Co‐Doped ZnO in the Presence of Zn Vacancies ChemistryOpen Adam (Al−P)-ZnO First-principles Optoelectronic properties |
| title | First Principles Study of Electronic and Optical Properties of Al‐P Co‐Doped ZnO in the Presence of Zn Vacancies |
| title_full | First Principles Study of Electronic and Optical Properties of Al‐P Co‐Doped ZnO in the Presence of Zn Vacancies |
| title_fullStr | First Principles Study of Electronic and Optical Properties of Al‐P Co‐Doped ZnO in the Presence of Zn Vacancies |
| title_full_unstemmed | First Principles Study of Electronic and Optical Properties of Al‐P Co‐Doped ZnO in the Presence of Zn Vacancies |
| title_short | First Principles Study of Electronic and Optical Properties of Al‐P Co‐Doped ZnO in the Presence of Zn Vacancies |
| title_sort | first principles study of electronic and optical properties of al p co doped zno in the presence of zn vacancies |
| topic | Adam (Al−P)-ZnO First-principles Optoelectronic properties |
| url | https://doi.org/10.1002/open.202400222 |
| work_keys_str_mv | AT zhengguangguo firstprinciplesstudyofelectronicandopticalpropertiesofalpcodopedznointhepresenceofznvacancies AT yonghongyao firstprinciplesstudyofelectronicandopticalpropertiesofalpcodopedznointhepresenceofznvacancies AT jinliu firstprinciplesstudyofelectronicandopticalpropertiesofalpcodopedznointhepresenceofznvacancies |