First-Principles Study on the Impact of Stress on Depassivation of Defects at a-SiO2/Si Interfaces
The amorphous silicon dioxide-silicon (a-SiO2/Si) interface is an important part of silicon devices. It is difficult to avoid interface defects during the device production process. The passivated interface defects will undergo a depassivation reaction with the protons in the silicon dioxide generat...
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| Format: | Article |
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Frontiers Media S.A.
2022-05-01
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| Series: | Frontiers in Materials |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fmats.2022.872837/full |
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| author | Xin Liu Yang Liu Yang Liu Hao-Ran Zhu Xue-Hua Liu Wen-Li Zhang Xu Zuo Xu Zuo Xu Zuo |
| author_facet | Xin Liu Yang Liu Yang Liu Hao-Ran Zhu Xue-Hua Liu Wen-Li Zhang Xu Zuo Xu Zuo Xu Zuo |
| author_sort | Xin Liu |
| collection | DOAJ |
| description | The amorphous silicon dioxide-silicon (a-SiO2/Si) interface is an important part of silicon devices. It is difficult to avoid interface defects during the device production process. The passivated interface defects will undergo a depassivation reaction with the protons in the silicon dioxide generated by irradiation and convert to positively charged dangling bonds, thereby affecting device performance. In engineering practice, there is a final passivation layer on top of a-SiO2, and it is inevitable to introduce stress on the a-SiO2/Si interface. Therefore, studying the depassivation reaction mechanism of a-SiO2/Si interface defects under stress is of great significance to understand the performance degeneration in real devices. By using molecular dynamics and first-principles calculations, Pb defects at a-SiO2/Si (111) interface and Pb1 defects at a-SiO2/Si (100) interface are selected in this work to investigate the effect of stress on their depassivations. Biaxial strains are applied to the models, energy curves of the depassivation reactions under stress are calculated using the CI-NEB (Climbing Image Nudged Elastic Band) method, and transition states are identified. According to the Harmonic Transition State Theory (HTST), the reaction rate constants of the depassivation reactions of Pb and Pb1 defects at a certain temperature can be obtained. Finally, the relative concentration curves during depassivation reactions of PbH and Pb1H under stress and room temperature are obtained. Detailed data and figure analyses are presented to demonstrate differences between the two typical interface defects when depassivating under stress. Appropriate degrees of interface stress are proved to extend the depassivation time of defects, therefore prolonging the service life of devices. |
| first_indexed | 2024-12-10T09:40:32Z |
| format | Article |
| id | doaj.art-b0c5184bd8964885b46e63ccf4e1922e |
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| issn | 2296-8016 |
| language | English |
| last_indexed | 2024-12-10T09:40:32Z |
| publishDate | 2022-05-01 |
| publisher | Frontiers Media S.A. |
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| series | Frontiers in Materials |
| spelling | doaj.art-b0c5184bd8964885b46e63ccf4e1922e2022-12-22T01:54:00ZengFrontiers Media S.A.Frontiers in Materials2296-80162022-05-01910.3389/fmats.2022.872837872837First-Principles Study on the Impact of Stress on Depassivation of Defects at a-SiO2/Si InterfacesXin Liu0Yang Liu1Yang Liu2Hao-Ran Zhu3Xue-Hua Liu4Wen-Li Zhang5Xu Zuo6Xu Zuo7Xu Zuo8College of Electronic Information and Optical Engineering, Nankai University, Tianjin, ChinaMicrosystem and Terahertz Research Center, China Academy of Engineering Physics, Chengdu, ChinaInstitute of Electronic Engineering, China Academy of Engineering Physics, Mianyang, ChinaCollege of Electronic Information and Optical Engineering, Nankai University, Tianjin, ChinaCollege of Electronic Information and Optical Engineering, Nankai University, Tianjin, ChinaCollege of Electronic Information and Optical Engineering, Nankai University, Tianjin, ChinaCollege of Electronic Information and Optical Engineering, Nankai University, Tianjin, ChinaKey Laboratory of Photoelectronic Thin Film Devices and Technology of Tianjin, Nankai University, Tianjin, ChinaEngineering Research Center of Thin Film Optoelectronics Technology, Ministry of Education, Nankai University, Tianjin, ChinaThe amorphous silicon dioxide-silicon (a-SiO2/Si) interface is an important part of silicon devices. It is difficult to avoid interface defects during the device production process. The passivated interface defects will undergo a depassivation reaction with the protons in the silicon dioxide generated by irradiation and convert to positively charged dangling bonds, thereby affecting device performance. In engineering practice, there is a final passivation layer on top of a-SiO2, and it is inevitable to introduce stress on the a-SiO2/Si interface. Therefore, studying the depassivation reaction mechanism of a-SiO2/Si interface defects under stress is of great significance to understand the performance degeneration in real devices. By using molecular dynamics and first-principles calculations, Pb defects at a-SiO2/Si (111) interface and Pb1 defects at a-SiO2/Si (100) interface are selected in this work to investigate the effect of stress on their depassivations. Biaxial strains are applied to the models, energy curves of the depassivation reactions under stress are calculated using the CI-NEB (Climbing Image Nudged Elastic Band) method, and transition states are identified. According to the Harmonic Transition State Theory (HTST), the reaction rate constants of the depassivation reactions of Pb and Pb1 defects at a certain temperature can be obtained. Finally, the relative concentration curves during depassivation reactions of PbH and Pb1H under stress and room temperature are obtained. Detailed data and figure analyses are presented to demonstrate differences between the two typical interface defects when depassivating under stress. Appropriate degrees of interface stress are proved to extend the depassivation time of defects, therefore prolonging the service life of devices.https://www.frontiersin.org/articles/10.3389/fmats.2022.872837/fullfirst-principles calculationdepassivationPb-type defectsstressa-SiO2/Si interfaces |
| spellingShingle | Xin Liu Yang Liu Yang Liu Hao-Ran Zhu Xue-Hua Liu Wen-Li Zhang Xu Zuo Xu Zuo Xu Zuo First-Principles Study on the Impact of Stress on Depassivation of Defects at a-SiO2/Si Interfaces Frontiers in Materials first-principles calculation depassivation Pb-type defects stress a-SiO2/Si interfaces |
| title | First-Principles Study on the Impact of Stress on Depassivation of Defects at a-SiO2/Si Interfaces |
| title_full | First-Principles Study on the Impact of Stress on Depassivation of Defects at a-SiO2/Si Interfaces |
| title_fullStr | First-Principles Study on the Impact of Stress on Depassivation of Defects at a-SiO2/Si Interfaces |
| title_full_unstemmed | First-Principles Study on the Impact of Stress on Depassivation of Defects at a-SiO2/Si Interfaces |
| title_short | First-Principles Study on the Impact of Stress on Depassivation of Defects at a-SiO2/Si Interfaces |
| title_sort | first principles study on the impact of stress on depassivation of defects at a sio2 si interfaces |
| topic | first-principles calculation depassivation Pb-type defects stress a-SiO2/Si interfaces |
| url | https://www.frontiersin.org/articles/10.3389/fmats.2022.872837/full |
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