臺灣博碩士論文加值系統

本研究使用以密度泛函理論為基礎之材料分析軟體VASP (Vienna Ab-Initio Simulation Package)來計算吸附鹵素原子對矽(001)面之表面應力的影響。考慮不同的晶胞結構類型、吸附原子之覆蓋率及晶格距離的比例，選取矽(001)面結構系統中的能量曲線來計算表面應力的大小，並藉由表面應力的變化解釋原子表面的行為。研究結果顯示，在矽(001)面的乾淨表面中，c(4×2)重構表面為最穩定之結構；當吸附原子之覆蓋率為0.5時，矽(001)面的p(2×2)與c(4×2)重構表面之表層原子的擠壓行為較為薄弱，因此兩者在表面結構系統中的雙原子單體陣列也較為明顯。

This research is based on the density functional theory and the effect of halogen atoms on surface stress of Si(001) is investigated by using VASP (Vienna Ab-Initio Simulation Package). By considering the different types of surface, the coverage adsorption of atoms and distance between unit cell atoms, the surface stress is calculated by selecting the scale of the energy in the Si(001) structure system. The changes of the surface stress can be used to explain the behavior of the atom surface. Results of this research results demonstrate that c(4×2) reconstruction surface is the steadiest structure on the Si(001) clean surface. When the adsorption of atoms coverage is half rate, the compressive behavior of atoms on the Si(001) p(2×2) and c(4×2) reconstruction surface is weaker, thus the dimer rows of these surface structure systems are much more obvious.

中文摘要 I
英文摘要 II
誌謝 III
表目錄 VI
圖目錄 VIII
第一章 緒論 1
1.1 前言 1
1.2 文獻回顧 2
1.3 研究方法 4
1.4 論文架構 5
第二章 計算方法及理論 6
2.1密度泛函理論 6
2.1.1 局部密度泛函近似法 8
2.2 能帶理論計算 11
2.3 虛位勢方法 13
第三章 重構理論與表面應力分析 17
3.1 矽(001)面之表面鬆弛 17
3.2 矽(001)面之重構理論 18
3.3 表面應力理論 18
第四章 數值模擬結果與討論 21
4.1 矽塊材之晶格常數 21
4.2 矽(001)面之不同單位晶胞的表面能 22
4.3 不同晶胞結構之乾淨表面的表面應力 24
4.4 氫與鹵素原子吸附在矽(001)面之p(1×1)結構表面的表面應力 25
4.5 氫與鹵素原子吸附在矽(001)面之b(1×2)重構表面的表面應力 26
4.6 氫與鹵素原子吸附在矽(001)面之p(2×2)重構表面的表面應力 28
4.7 氫與鹵素原子吸附在矽(001)面之c(4×2)重構表面的表面應力 29
第五章 結論 32
參考文獻 34
自述 73

[1]洪連輝、劉立基、魏榮君， 固態物理學導論， 高立圖書有限公司，台北，(2006)。
[2]O. L. Alerhand, A. Nihat Berker, J. D. Joannopoulos, and D. Vanderbilt, “Finite-temperature phase diagram of vicinal Si(100) surfaces, Physical Review Letters 64, 2406-2409 (1990).
[3]T. Tabata, T. Aruga and Y. Murata, “Order-disorder transition on Si(001): c(4×2) to (2×1), Surface Science 179, L63-L70 (1987).
[4]R. A. Wolkow, “Direct observation of an increase in buckled dimers on Si(001) at low temperature, Physical Review Letters 68, 2636-2639 (1992).
[5]Y. S. Kim and S. M. Lee, “Symmetrizing evolution of dimer structures on tensile-strained Si(001) surfaces: first-principle density-functional calculations, Physical Review B 75, 5304-5309 (2007).
[6] S. Tang, A. J. Freeman and B. Delley, “Structure of the Si(100)-2×1 surface: total-energy and force analysis of the dimer models, Physical Review B 45, 1776-1783 (1992).
[7]W. Kaminski and L. Jurczyszyn, “Theoretical study of the structural properties of the Si(001)-c(4×2) surface and the formation of STM images, Surface Science 566, 29-34 (2004).
[8]H. Kageshima and M. Tsukada, “Theory of scanning tunneling microscopy and spectroscopy on Si(100) reconstructed surfaces, Physical Review B 46, 6928-6937 (1992).
[9]M. B. Webb, F. K. Men, B. S. Swartzentruber, R. Kariotis and M. G. Lagally, “Surface step configurations under strain: kinetics and step-step interactions, Surface Science 242, 23-31 (1991).
[10]J. Dabrowski, E. Pehlke and M. Scheffler, “Calculation of the surface stress anisotropy for the buckled Si(001) (l×2) and p(2×2) surfaces, Physical Review B 49, 4790-4793 (1994).
[11]J. V. Heys and E. Pehlke, “Surface stress of partially H-covered Si(001) surfaces, Physical Review B 72, 12531-12536 (2005).
[12]M. F. Hsieh, D. S. Lin and S. F. Tsay, “Possibility of direct exchange diffusion of hydrogen on the Cl/Si(100)-2×1 surface, Physical Review B 80, 045304-045309 (2009).
[13]G. J. Xu and J. H. Weaver, “Si epitaxial growth on Br-Si(100): how steric repulsive interactions influence overlayer development, Physical Review B 70, 65321-65328 (2004).
[14]M. Chander, D. A. Goetsch, C. M. Aldao, and J. H. Weaver, “Determination of dynamic parameters controlling atomic scale etching of Si(100)-(2×1) by chlorine, Physical Review Letters 74, 12014-12018 (1995).
[15]M. F. Hsieh, J. Y. Chung, and D. S. Lin, “Correlation of reaction sites during the chlorine extraction by hydrogen atom from Cl/Si(100)-2×1, Journal of Chemical Physics 127, 34708-34714 (2007).
[16]C. M. Aldao, S. E. Guidoni, G. J. Xu, K. S. Nakayama and J. H. Weaver, “Monte Carlo modeling of Si(100) roughening due to adsorbate-adsorbate repulsion, Surface Science 551, 143-149 (2004).
[17]陳冠介， 以第一原理研究氫、氟、氯、溴、碘在矽(001)面上的吸附行為， 國立中正大學物理研究所碩士論文，(2008)。
[18]G. Kresse and J. Furthmuller, VASP the GUIDE, Vienna (2007).
[19]P. Hohenberg and W. Kohn, “Inhomogeneous electron gas, Physical Review 136, 8643-8649 (1964).
[20]W. Kohn, “Nobel Lecture: electronic structure of matter wave functions and density functionals, Reviews of Modern Physics 71, 1253-1266 (1998).
[21]M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulas, “Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients, Reviews of Modern Physics, 64, 1045-1097 (1992).
[22]蔡淑慧，半導體工程精選，五南圖書出版公司，台北，(2007)。
[23]A. Ramstad, G. Brocks, and P. J. Kelly, “Theoretical study of the Si(100) surface reconstruction, Physical Review B 51, 14504-14523 (1995).
[24]W. Haiss, “Surface stress of clean and adsorbate-covered solids, Physical Reports on Progress in Physics 64, 591-648 (2001).