- PII
- 10.31857/S0044457X24030065-1
- DOI
- 10.31857/S0044457X24030065
- Publication type
- Article
- Status
- Published
- Authors
- Volume/ Edition
- Volume 69 / Issue number 3
- Pages
- 319-326
- Abstract
- This study focuses on providing a detailed microscopic description of the chemical transformation of a silicon crystal into a silicon carbide crystal through reaction with carbon monoxide gas on the (111) surface. To achieve this, we utilized the density functional theory in the spin-polarized PBE approximation. By employing the NEB method, we successfully established all intermediate (adsorption) states as well as a single transition state. Our results rэВeal that the transition state takes the form of a Si-O-C triangle, with bond lengths measuring 1.94 Å, 1.24 Å, and 2.29 Å. Additionally, we calculated the energy profile of this chemical transformation. Interestingly, we discovered that the formation of broken bonds generates both electric and magnetic fields during the transformation process. Furthermore, our findings indicate that the relaxation of elastic energy plays a significant role in facilitating the epitaxial growth of the crystal by weakening the bonds of necessary atoms. Consequently, we conclude that the (111) surface is highly suitable for silicon carbide growth via this method, particularly for semiconductor applications.
- Keywords
- химическая эпитаксия карбид кремния метод функционала плотности метод упругих лент широкозонные полупроводники химическая конверсия
- Date of publication
- 15.03.2024
- Year of publication
- 2024
- Number of purchasers
- 0
- Views
- 40
References
- 1. Ferro G. // Crit. Rev. Solid State Mater. Sci. 2015. V. 40. № 1. P. 56. https://doi.org/10.1080/10408436.2014.940440
- 2. Severino A., Locke C., Anzalone R. et al. // ECS Trans. 2011. V. 35. № 6. P. 99. https://doi.org/10.1149/1.3570851
- 3. Kukushkin S.A., Osipov A.V. // J. Appl. Phys. 2013. V. 113. № 2. https://doi.org/10.1063/1.4773343
- 4. Kukushkin S.A., Osipov A.V. // Russ. J. Gen. Chem. 2022. V. 92. № 4. P. 584. https://doi.org/10.1134/S1070363222040028
- 5. Kukushkin S.A., Osipov A.V. // Phys. Solid State. 2016. V. 58. № 4. P. 747. https://doi.org/10.1134/S1063783416040120
- 6. Kukushkin S.A., Osipov A.V., Feoktistov N.A. // Phys. Solid State. 2019. V. 61. № 3. P. 456. https://doi.org/10.1134/S1063783419030193
- 7. Kukushkin S.A., Osipov A.V. // Materials (Basel). 2022. V. 15. № 13. P. 4653. https://doi.org/10.3390/ma15134653
- 8. Kukushkin S.A., Osipov A.V., Soshnikov I.P. // Rev. Adv. Mater. Sci. 2017. V. 52. № 1–2. P. 29.
- 9. Koryakin A.A., Kukushkin S.A., Osipov A.V. et al. // Materials (Basel). 2022. V. 15. № 18. P. 6202. https://doi.org/10.3390/ma15186202
- 10. Kukushkin S.A., Osipov A.V. // Mech. Solids. 2013. V. 48. № 2. P. 216. https://doi.org/10.3103/S0025654413020143
- 11. Kukushkin S.A., Osipov A.V., Telyatnik R.S. // Phys. Solid State. 2016. V. 58. № 5. P. 971. https://doi.org/10.1134/S1063783416050140
- 12. Ермакова Е.Н., Максимовский Е.А., Юшина И.В. и др. // Журн. неорган. химии. 2023. Т. 68. № 2. С. 256. https://doi.org/10.31857/S0044457X22601547
- 13. Воронцов Е.С. // Успехи химии. 1965. Т. 34. № 11. С. 2020.
- 14. Dovesi R., Civalleri B., Roetti C. et al. Ab Initio Quantum Simulation in Solid State Chemistry in Rev. Comput. // ChemInform. V. 36. № 48. P. 1. https://doi.org/10.1002/0471720895.ch1
- 15. Tuan Hung N., Nugraha A.R.T., Saito R. Quantum ESPRESSO Course for Solid State Physics. N.Y.: Jenny Stanford Publishing, 2022. 372 p. https://doi.org/10.1201/9781003290964
- 16. Lee J.G. Computational Materials Science: An Introduction, Boca Raton: CRC Press, 2016. 376 p. https://doi.org/10.1201/9781315368429
- 17. Сангвал К. Травление кристаллов: Теория. Эксперимент. Применение: Пер. с англ. М.: Мир, 1990. 492 с.
- 18. Kukushkin S., Osipov A., Redkov A. // Adv. Struct. Mater. 2022. V. 164. P. 335. https://doi.org/10.1007/978-3-030-93076-9_18
- 19. Kukushkin S.A., Osipov A.V. // J. Phys. D: Appl. Phys. 2014. V. 47. № 31. https://doi.org/10.1088/0022-3727/47/31/313001
- 20. Kukushkin S.A., Osipov A.V. // Materials (Basel). 2021. V. 14. № 1. P. 78. https://doi.org/10.3390/ma14010078
- 21. Henkelman G., Uberuaga B.P., Jónsson H. // J. Chem. Phys. 2000. V. 113. № 22. P. 9901. https://doi.org/10.1063/1.1329672
- 22. Tolédano P., Dmitriev V. Reconstructive Phase Transitions, World Scientific, 1996. 416 p. https://doi.org/10.1142/2848
