Ge ADSORPTION ON W(100): CALCULATIONS
- Authors: Kuznetsov Y.A.1, Lapushkin M.N.1
-
Affiliations:
- Ioffe Institute
- Issue: No 15 (2023)
- Pages: 465-471
- Section: First-principles and atomistic modeling
- URL: https://journal-vniispk.ru/2226-4442/article/view/378477
- DOI: https://doi.org/10.26456/pcascnn/2023.15.465
- EDN: https://elibrary.ru/QYSDON
- ID: 378477
Cite item
Full Text
Abstract
For the first time, the adsorption of germanium atoms on the (100) face of tungsten was calculated using the density functional theory. The tungsten substrate was made as a 2D layer. The W 2D layer was modeled by a W(100) 2×2×2 supercell. The calculation of the electron density of state and the adsorption energy of a Ge atom was carried out for three adsorption sites of the Ge atom: in the hollow position, in the bridge position between surface W atoms, and above the surface W atom: one Ge atom per 8 surface W atoms (most preferably adsorption of a germanium atom in hollow position). The adsorption energy is significant: 6,38 eV. The adsorption of Ge atoms leads to an insignificant reconstruction of the W surface: the maximum shift of W atoms does not exceed 0,15 Å. The valence band of the W(100) 2D layer is formed mainly by W 5 d electrons, with an insignificant contribution of W 6 s electrons. The Ge band is formed by Ge 4 p electrons and Ge 4 s electrons.
Keywords
About the authors
Yurij A. Kuznetsov
Ioffe InstituteSt.Petersburg, Russia
Mikhail N. Lapushkin
Ioffe Institute
Email: lapushkin@ms.ioffe.RUS
St.Petersburg, Russia
References
- Monch, W. On the physics of metal-semiconductor interfaces / W. Monch // Reports on Progress in Physics. 1990. - V. 53. - I. 3. - P. 221-278. doi: 10.1088/0034-4885/53/3/001.
- Lu, Y.H. Adsorption structure of germanium on the RUS(0001) surface / Y.H. Lu, Y. Jia, H.J. Zhang et al. // Applied Surface Science. - 2007. - V. 254. - I. 2. - P. 431-435. doi: 10.1016/j.apsusc.2007.05.084.
- Flores, F. On the formation of semiconductor interfaces / F. Flores, C. Tejedor // Journal of Physics C: Solid State Physics. - 1987. - V. 20. - № 2. - P. 145-175. doi: 10.1088/0022-3719/20/2/001.
- Rim, Y.S. Interface engineering of metal oxide semiconductors for biosensing applications / Y. S. Rim, H. Chen, B. Zhu et al. // Advance Material Interfaces. - 2017. - V. 4. - I. 10. - Art. № 1700020. - 22 p. doi: 10.1002/admi.201700020.
- Музыченко, Д.А. Особенности роста поверхностных структур, вызванных адсорбцией Ge на поверхности Au(111) / Д.А. Музыченко, А.И. Орешкин, С.И. Орешкин и др. // Письма в журнал экспериментальной и теоретической физики. - 2017. - Т. 106. - Вып. 4. - С. 201-207. doi: 10.7868/S0370274X17160032.
- Sawaya, S. Ge deposition on Ag surfaces: dependence of the adsorption characteristics on the surface orientation / S. Sawaya, J. Goniakowski, G. Tréglia // Physical Revew B. - 2000. - V. 61. - I. 12. - P. 8469-8474. doi: 10.1103/PhysRevB.61.8469.
- Bosi, M. Germanium: epitaxy and its applications / M. Bosi, G. Attolini // Progress in Crystal Growth and Characterization of Materials. - 2010. - V. 56. - I. 3-4. - P. 146-174. doi: 10.1016/j.pcrysgrow.2010.09.002.
- Ageev, V.N. Resonances in electron stimulated desorption yield of cesium atoms from germanium monolayer-covered tungsten / V.N. Ageev, Yu.A. Kuznetsov, T.E. Madey // Journal of Vacuum Science & Technology A.- 2007. - V. 25. - I. 4. - P. 731-735. doi: 10.1116/1.2746043.
- Casanova, R. Direct observation of atomic processes: silicon adatoms on tungsten surfaces / R. Casanova, T.T. Tsong // Thin Solid Films. - 1982. - V. 93. - I. 1-2. - P. 41-66. doi: 10.1016/0040-6090(82)90090-6.
- Hashimoto, M. Thermal desorption of silicon from polycrystalline tungsten surfaces / M. Hashimoto, T. Matsushima, K. Azuma, T. Matsui // Surface Science Letters. - 1984. - V. 137. - I. 1. - P. L75-L78. doi: 10.1016/0167-2584(84)90203-2.
- Галль, Н.Р. Совместная адсорбция атомов C и Si, Si и S, S и C на поверхности (100) Mo / Н.Р. Галль, Е.В. Рутьков, А.Я. Тонтегоде, М.М. Усуфов // Физика твердого тела. 1996. - Т. 38. - Вып. 8. - С. 2541-2548.
- Агеев, В.Н. Термодесорбция кремния с текстурированных вольфрамовых лент / В.Н. Агеев, Е.Ю. Афанасьева // Поверхность: Физика, Химия, Механика. - 1987. - №. 7. - С. 30-36.
- Ageev, V.N. Resonances in electron stimulated desorption yield of cesium atoms from germanium monolayer-covered tungsten / V.N. Ageev, Yu.A. Kuznetsov, T.E. Madey // Journal of Vacuum Science & Technology A. - 2007. - V. 25. - I. 4. - P. 731-735. doi: 10.1116/1.2746043.
- Кузнецов, Ю. А. Расчеты электронной структуры 2D-слоев интерметаллида NaAu / Ю. А. Кузнецов, М. Н. Лапушкин // Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов. - 2021. - № 13. - С. 475-482. - doi: 10.26456/pcascnn/2021.13.475. - EDN BQPHBQ.
- Кузнецов, Ю. А. Расчеты электронной структуры 2Б-слоев интерметаллида RbAu / Ю. А. Кузнецов, М. Н. Лапушкин // Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов. - 2022. - № 14. - С. 450-457. - doi: 10.26456/pcascnn/2022.14.450. - EDN YIEGIY.
- Giannozzi, P. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials / P. Giannozzi, S. Baroni, N. Bonini // Journal of Physics: Condensed Matter. - 2009.- V. 21. - №. 39. - Art. № 395502. - 19 p. doi: 10.1088/0953- 8984/21/39/395502.
- Perdew, J.P. Generalized gradient approximation made simple / J.P. Perdew, K. Burke, M. Ernzerhof // Physical Review Letters. - 1996. - V. 77. - I. 18. - P. 3865-3868. doi: 10.1103/physrevlett.77.3865.
- Troullier, N. Efficient pseudopotentials for plane-wave calculations / N. Troullier, J.L. Martins // Physical Review B. - 1991. - V. 43. - I. 3. - P. 1993-2006. doi: 10.1103/physrevb.43.1993.
- Nishihara, S. BURAI 1.3 A GUI of Quantum ESPRESSO / S. Nishihara. - Режим доступа: www.url: https://nisihara.wixsite.com/burai. - 16.06.2023.
- Lu, Y.H. Adsorption structure of germanium on the RUS(0001) surface / Y.H. Lu, Y. Jia, H.J. Zhang et al. // Applied Surface Science. 2007. - V. 254. - I. 2. - P. 431-435. doi: 10.1016/j.apsusc.2007.05.084.
- Wimmer, E. All-electron local-density theory of alkali-metal bonding on transition-metal surfaces: Cs on W(001) / E. Wimmer, A.J. Freeman, J.R. Hiskes, A. M. Karo // Physical Review B. - 1983. - V. 28. - I. 6.- P. 3074-3091. doi: 10.1103/PhysRevB.28.3074.
- Zhu, Y. Ge adsorption on Ag(111): A density-functional theory investigation / Y. Zhu, X.Y. Zhang, S.H. Zhang et al. // Solid State Sciences. - 2012. - V. 14. - I. 10. - P. 1480-1485. doi: 10.1016/j.solidstatesciences.2012.08.021.
Supplementary files
