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http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/46338完整後設資料紀錄
| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 陳俊維 | |
| dc.contributor.author | I-Sheng Chen | en |
| dc.contributor.author | 陳奕升 | zh_TW |
| dc.date.accessioned | 2021-06-15T05:04:19Z | - |
| dc.date.available | 2012-07-30 | |
| dc.date.copyright | 2010-07-30 | |
| dc.date.issued | 2010 | |
| dc.date.submitted | 2010-07-26 | |
| dc.identifier.citation | Reference:
1. Armiento, R., THE MANY-ELECTRON ENERGY IN DENSITY FUNCTIONAL THEORY. Doctoral Thesis, 2005. 2. Appel, H., Time-Dependent Quantum Many-Body Systems: Linear Response, Electronic Transport, and Reduced Density Matrices. Doctor rerum naturalium, 2007. 3. Born, M. and R. Oppenheimer, Quantum theory of molecules. Annalen Der Physik, 1927. 84(20): p. 0457-0484. 4. Rayleigh, J.W., In Finding the Correction for the Open End of an Organ-Pipe. Phil. Trans., 1870. 161(77 ). 5. Ritz, W., Über eine neue Methode zur Lösung gewisser Variationsprobleme der mathematischen Physik. J. Reine Angew. Math, 1908. 135(1). 6. Hohenberg, P. and W. Kohn, Inhomogeneous Electron Gas. Physical Review B, 1964. 136(3B): p. B864-&. 7. Kohn, W. and L.J. Sham, Self-Consistent Equations Including Exchange and Correlation Effects. Physical Review, 1965. 140(4A): p. 1133-&. 8. Capelle, K., A bird's-eye view of density-functional theory. Brazilian Journal of Physics, 2006. 36: p. 1318-1343. 9. Armiento, R. and A.E. Mattsson, Subsystem functionals in density-functional theory: Investigating the exchange energy per particle. Physical Review B, 2002. 66(16): p. -. 10. Ceperley, D.M. and B.J. Alder, Ground-State of the Electron-Gas by a Stochastic Method. Physical Review Letters, 1980. 45(7): p. 566-569. 11. Vosko, S.H., L. Wilk, and M. Nusair, Accurate Spin-Dependent Electron Liquid Correlation Energies for Local Spin-Density Calculations - a Critical Analysis. Canadian Journal of Physics, 1980. 58(8): p. 1200-1211. 12. Perdew, J.P. and A. Zunger, Self-Interaction Correction to Density-Functional Approximations for Many-Electron Systems. Physical Review B, 1981. 23(10): p. 5048-5079. 13. Perdew, J.P. and Y. Wang, Accurate and Simple Analytic Representation of the Electron-Gas Correlation-Energy. Physical Review B, 1992. 45(23): p. 13244-13249. 14. Perdew, J.P., K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple. Physical Review Letters, 1996. 77(18): p. 3865-3868. 15. Becke, A.D., Density-Functional Exchange-Energy Approximation with Correct Asymptotic-Behavior. Physical Review A, 1988. 38(6): p. 3098-3100. 16. Lee, C.T., W.T. Yang, and R.G. Parr, Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron-Density. Physical Review B, 1988. 37(2): p. 785-789. 17. Becke, A.D., Density-Functional Thermochemistry .3. The Role of Exact Exchange. Journal of Chemical Physics, 1993. 98(7): p. 5648-5652. 18. Stephens, P.J., et al., Ab-Initio Calculation of Vibrational Absorption and Circular-Dichroism Spectra Using Density-Functional Force-Fields. Journal of Physical Chemistry, 1994. 98(45): p. 11623-11627. 19. Hertwig, R.H. and W. Koch, On the parameterization of the local correlation functional. What is Becke-3-LYP? Chemical Physics Letters, 1997. 268(5-6): p. 345-351. 20. Runge, E. and E.K.U. Gross, Density-Functional Theory for Time-Dependent Systems. Physical Review Letters, 1984. 52(12): p. 997-1000. 21. van Leeuwen, R., Mapping from densities to potentials in time-dependent density-functional theory. Physical Review Letters, 1999. 82(19): p. 3863-3866. 22. Gross, E.K.U., J.F. Dobson, and M. Petersilka, Density functional theory of time-dependent phenomena. Density Functional Theory Ii, 1996. 181: p. 81-172. 23. Petersilka, M., U.J. Gossmann, and E.K.U. Gross, Excitation energies from time-dependent density-functional theory. Physical Review Letters, 1996. 76(8): p. 1212-1215. 24. Payne, M.C., et al., Iterative Minimization Techniques for Abinitio Total-Energy Calculations - Molecular-Dynamics and Conjugate Gradients. Reviews of Modern Physics, 1992. 64(4): p. 1045-1097. 25. Segall, M.D., et al., First-principles simulation: ideas, illustrations and the CASTEP code. Journal of Physics-Condensed Matter, 2002. 14(11): p. 2717-2744. 26. Clark, S.J., et al., First principles methods using CASTEP. Zeitschrift Fur Kristallographie, 2005. 220(5-6): p. 567-570. 27. Chen, C.W., M.H. Lee, and Y.T. Lin, Electro-optical modulation for a boron nitride nanotube probed by first-principles calculations. Applied Physics Letters, 2006. 89(22): p. -. 28. Lee, M.H., C.H. Yang, and J.H. Jan, Band-resolved analysis of nonlinear optical properties of crystalline and molecular materials. Physical Review B, 2004. 70(23): p. -. 29. Franciosi, A. and C.G. VandeWalle, Heterojunction band offset engineering. Surface Science Reports, 1996. 25(1-4): p. 1-+. 30. Peressi, M., N. Binggeli, and A. Baldereschi, Band engineering at interfaces: theory and numerical experiments. Journal of Physics D-Applied Physics, 1998. 31(11): p. 1273-1299. 31. Vandewalle, C.G. and R.M. Martin, Theoretical Calculations of Heterojunction Discontinuities in the Si/Ge System. Physical Review B, 1986. 34(8): p. 5621-5634. 32. Tserbak, C. and G. Theodorou, Electronic and Optical-Properties of Strained Si/Ge Superlattices Grown Along the [110] and [111] Directions. Semiconductor Science and Technology, 1995. 10(12): p. 1604-1613. 33. Gaussian 03, R.E., M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. 34. Binkley, J.S., J.A. Pople, and W.J. Hehre, Self-Consistent Molecular-Orbital Methods .21. Small Split-Valence Basis-Sets for 1st-Row Elements. Journal of the American Chemical Society, 1980. 102(3): p. 939-947. 35. Clark, T., et al., Efficient Diffuse Function-Augmented Basis-Sets for Anion Calculations .3. The 3-21+G Basis Set for 1st-Row Elements, Li-F. Journal of Computational Chemistry, 1983. 4(3): p. 294-301. 36. Frisch, M.J., J.A. Pople, and J.S. Binkley, Self-Consistent Molecular-Orbital Methods .25. Supplementary Functions for Gaussian-Basis Sets. Journal of Chemical Physics, 1984. 80(7): p. 3265-3269. 37. Hehre, W.J., Ditchfie.R, and J.A. Pople, Self-Consistent Molecular-Orbital Methods .12. Further Extensions of Gaussian-Type Basis Sets for Use in Molecular-Orbital Studies of Organic-Molecules. Journal of Chemical Physics, 1972. 56(5): p. 2257-&. 38. Brodie, B.C., Ann. Chim., 1860. 59(466). 39. Staudenmaier, L., Verfahren zur Darstellung der Graphitsäure. Berichte Der Deutschen Chemischen Gesellschaft, 1898. 31(2): p. 1481-1487. 40. Stankovich, S., et al., Graphene-based composite materials. Nature, 2006. 442(7100): p. 282-286. 41. McAllister, M.J., et al., Single sheet functionalized graphene by oxidation and thermal expansion of graphite. Chemistry of Materials, 2007. 19(18): p. 4396-4404. 42. Tung, V.C., et al., High-throughput solution processing of large-scale graphene. Nature Nanotechnology, 2009. 4(1): p. 25-29. 43. Eda, G., G. Fanchini, and M. Chhowalla, Large-area ultrathin films of reduced graphene oxide as a transparent and flexible electronic material. Nature Nanotechnology, 2008. 3(5): p. 270-274. 44. Park, S. and R.S. Ruoff, Chemical methods for the production of graphenes. Nature Nanotechnology, 2009. 4(4): p. 217-224. 45. Dikin, D.A., et al., Preparation and characterization of graphene oxide paper. Nature, 2007. 448(7152): p. 457-460. 46. Wu, X.S., et al., Epitaxial-graphene/graphene-oxide junction: An essential step towards epitaxial graphene electronics. Physical Review Letters, 2008. 101(2): p. -. 47. Eda, G., et al., Blue Photoluminescence from Chemically Derived Graphene Oxide. Advanced Materials, 2010. 22(4): p. 505-+. 48. Wang, L.F., et al., Effect of Surface Oxygen Groups in Carbons on Hydrogen Storage by Spillover. Industrial & Engineering Chemistry Research, 2009. 48(6): p. 2920-2926. 49. Wang, L., et al., Graphene Oxide as an Ideal Substrate for Hydrogen Storage. Acs Nano, 2009. 3(10): p. 2995-3000. 50. Psofogiannakis, G.M. and G.E. Froudakis, DFT Study of Hydrogen Storage by Spillover on Graphite with Oxygen Surface Groups. Journal of the American Chemical Society, 2009. 131(42): p. 15133-+. 51. Boukhvalov, D.W. and M.I. Katsnelson, Modeling of graphite oxide. Journal of the American Chemical Society, 2008. 130(32): p. 10697-10701. 52. Geim, A.K. and K.S. Novoselov, The rise of graphene. Nature Materials, 2007. 6(3): p. 183-191. 53. Staley, N., et al., Lithography-free fabrication of graphene devices. Applied Physics Letters, 2007. 90(14): p. -. 54. Elias, D.C., et al., Control of Graphene's Properties by Reversible Hydrogenation: Evidence for Graphane. Science, 2009. 323(5914): p. 610-613. 55. Sahin, H., C. Ataca, and S. Ciraci, Magnetization of graphane by dehydrogenation. Applied Physics Letters, 2009. 95(22): p. -. 56. Sofo, J.O., A.S. Chaudhari, and G.D. Barber, Graphane: A two-dimensional hydrocarbon. Physical Review B, 2007. 75(15): p. -. 57. Lebegue, S., et al., Accurate electronic band gap of pure and functionalized graphane from GW calculations. Physical Review B, 2009. 79(24): p. -. 58. Mkhoyan, K.A., et al., Atomic and Electronic Structure of Graphene-Oxide. Nano Letters, 2009. 9(3): p. 1058-1063. 59. Giovannetti, G., et al., Doping graphene with metal contacts. Physical Review Letters, 2008. 101(2): p. -. 60. Khomyakov, P.A., et al., First-principles study of the interaction and charge transfer between graphene and metals. Physical Review B, 2009. 79(19): p. -. 61. Shemella, P. and S.K. Nayak, Electronic structure and band-gap modulation of graphene via substrate surface chemistry. Applied Physics Letters, 2009. 94(3): p. -. 62. Charlier, J.C., X. Gonze, and J.P. Michenaud, Graphite Interplanar Bonding - Electronic Delocalization and Van-Der-Waals Interaction. Europhysics Letters, 1994. 28(6): p. 403-408. 63. Girifalco, L.A. and M. Hodak, Van der Waals binding energies in graphitic structures. Physical Review B, 2002. 65(12): p. -. 64. Tournus, F. and J.C. Charlier, Ab initio study of benzene adsorption on carbon nanotubes. Physical Review B, 2005. 71(16): p. -. 65. Robertson, J. and E.P. Oreilly, Electronic and Atomic-Structure of Amorphous-Carbon. Physical Review B, 1987. 35(6): p. 2946-2957. 66. Yang, L., et al., Quantum confinement effect in Si/Ge core-shell nanowires: First-principles calculations. Physical Review B, 2008. 77(19): p. -. 67. Lu, W., et al., One-dimensional hole gas in germanium/silicon nanowire heterostructures. Proceedings of the National Academy of Sciences of the United States of America, 2005. 102(29): p. 10046-10051. 68. Lauhon, L.J., et al., Epitaxial core-shell and core-multishell nanowire heterostructures. Nature, 2002. 420(6911): p. 57-61. 69. Musin, R.N. and X.Q. Wang, Quantum size effect in core-shell structured silicon-germanium nanowires. Physical Review B, 2006. 74(16): p. -. 70. Migas, D.B. and V.E. Borisenko, Structural, electronic, and optical properties of < 001 >-oriented SiGe nanowires. Physical Review B, 2007. 76(3): p. -. 71. Musin, R.N. and X.Q. Wang, Structural and electronic properties of epitaxial core-shell nanowire heterostructures. Physical Review B, 2005. 71(15): p. -. 72. Li, J. and A.J. Freeman, First-principles determination of the electronic structures and optical properties of one-nanometer (001) and (111) Si nanowires. Physical Review B, 2006. 74(7): p. -. 73. Ma, D.D.D., et al., Small-diameter silicon nanowire surfaces. Science, 2003. 299(5614): p. 1874-1877. 74. Holmes, J.D., et al., Control of thickness and orientation of solution-grown silicon nanowires. Science, 2000. 287(5457): p. 1471-1473. | |
| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/46338 | - |
| dc.description.abstract | 本研究探討石墨烯和其相關材料（氧化石墨烯及石墨烷）的能帶結構。石墨烯為單層石墨結構，近年來是非常熱門的新材料。這個材料有非常好的電導性質，很適合做為太陽能光電元件的異質接面。由於石墨烯的氧化及氫化過程是可逆且可控制的，石墨烯和氧化石墨烯和石墨烷的介面對於元件的異質接面將是一個關鍵因素。我們使用第一原理去模擬這類介面的能帶結構，例如半無限大的介面、層和層之間的介面及量子點形式的石墨烯。這些異質介面的電荷轉移也是本研究的重點之一。在特殊情況之下，異質介面會造成石墨烯空間上的侷限效應，這個效應使光學吸收位於量子點。
此外，我們亦探討矽鍺奈米線的光學躍遷現象。經由能帶結構之計算，我們可以知道能隙大小及情況在不同的殼核比例下之變化。從吸收光譜我們發現核的性質在光學躍遷中扮演重要的角色。另外，吸收密度的分析也有助於探討矽鍺奈米線光學躍遷的機制。 | zh_TW |
| dc.description.abstract | In this research, the band profiles of graphene and graphene related materials (graphane and graphene oxide) have been investigated. Graphene, constructed by a single layer of graphite, has been developed in recent years. This two-dimension material is promising in photovoltaic heterojuction since its good conducting properties. Due to the reversible hydrogenation and oxidation process, the interface of graphene, graphene oxide and graphane is a key factor to investigate heterojunctions. We use first principle calculations to evaluate the band alignment properties of interfaces, such interfaces as semi-infinite contact, layer-layer contact and quantum dot of graphene. The charge transfer between two sides of heterostructures is also discussed. In some conditions, the spatial confinement in graphene quantum dot results in optical excitations inside the dot.
We also investigate the optical transitions of silicon-germanium core-shell nanowires. With different core diameter and shell thickness, we illustrate the variation of fundamental band gap energy and the direct-indirect transition on band structure calculation. Through the parallel-polarization absorption spectrum, we found that the core property plays an important role on the optical transition. A method called the band-resolved absorption density analysis technique is developed to investigate the mechanism of the optical transition processes. | en |
| dc.description.provenance | Made available in DSpace on 2021-06-15T05:04:19Z (GMT). No. of bitstreams: 1 ntu-99-R97527028-1.pdf: 7227243 bytes, checksum: 7a2122e4f77ae213fb88c2889d01f187 (MD5) Previous issue date: 2010 | en |
| dc.description.tableofcontents | Content
口試委員審定書………………………………………...…………………I 誌謝………………………………………………………………………..II 摘要…………................…………………………………………………III Abstract…………………………………………………………..………IV Contents……………………………………………………………….…..V List of Figures………………………………………………………..VIII List of Tables………………………………………………………......XII Chapter 0 Guideline of the Thesis………………..………………………1 Chapter 1 Theoretical Background………………………….…………..2 1.1 Density Function Theory…………………………………………….……….2 1.1.2 The Hohenberg-Kohn Theorem………………………...........................3 1.1.3 The Kohn–Sham Scheme………………………………………...……..5 1.1.4 Basis Functions and Pseudopotrntial………………………………..….8 1.1.5 Approximations of Exchange-Correlation………………………………9 1.1.6 Summary…………………………………………………………….…11 1.2 Time-dependent Density Function Theory……………………….…..…….12 1.2.1 The Time-dependent Kohn-Sham Ccheme…………………………….13 1.2.2 Linear Response of TDDFT…………………………………..……….15 Chapter 2 Computational Background………………………….……..18 2.1 CASTEP………………………………………………………………...……18 2.1.1 Density of States……………………………………………….………19 2.1.2 Optical properties……………………………………………...………20 2.1.3 Band-Resolved Absorption Density Analysis……………………...….21 2.1.4 Electron Density Difference…………………………………….……..22 2.1.5 Potential Line-up Method………………………………………….…..23 2.2 GAUSSIAN Package………………………………………………….……..26 Chapter 3 Graphene/Graphene-Oxide and Graphene/Graphane Heterojunctions…………………………...……….....…….29 3.1 Introduction………………………………………………………….……….29 3.2 Structure of the Bulk Graphene, Graphane and Graphane Oxide…….....32 3.4 Schottky Barriers in the Heterojunction……………………...……………35 3.4 Vertical Heterojunction………………………….…………………………..40 3.5 Summary…………………………………………………………..…………44 Chapter 4 Electronic Structure and Optical Properties of Graphene Quantum Dot in Graphane and Graphene Oxide Matrix...46 4.1 Structure of Gr/GO and Gr/GH Core-shell Nanostructure…………….…46 4.2 Energy Level Offsets of Core-shell Nanostructure……………………...…52 4.3 Optical Properties of Core-shell Nanostructures……………………….….61 4.4 Localized States of Gr/GO Nanostructures……………………………...…68 4.5 Interaction Between sp2 Sites…………………………………………….….72 4.6 Summary……………………………………………………………….…….79 Chapter 5 Optical Properties of Si/Ge Core-shell Nanowires……...…80 5.1 Introduction…………………………………………………………………..80 5.2 Structure of Si/Ge core-shell Nanowires……………………………...…….81 5.3 Optical Properties of SiNW and GeNW……………………………………84 5.4 Optical Properties of Si/Ge core-shell Nanowires………………….………91 5.5 Summary…………………………………………………………….……….98 Reference…………………………………………………………..……..99 Appendix A………………………………………………………...……105 | |
| dc.language.iso | en | |
| dc.subject | 吸收密度 | zh_TW |
| dc.subject | 石墨烯 | zh_TW |
| dc.subject | 氧化石墨烯 | zh_TW |
| dc.subject | 異質結構 | zh_TW |
| dc.subject | 能帶排列 | zh_TW |
| dc.subject | 矽鍺殼核奈米線 | zh_TW |
| dc.subject | band-alignment | en |
| dc.subject | absorption-density | en |
| dc.subject | Si/Ge-core-shell-nanowire | en |
| dc.subject | grapheme | en |
| dc.subject | graphene-oxide | en |
| dc.subject | heterostructure | en |
| dc.title | 應用第一原理計算石墨烯/氧化石墨烯/石墨烷奈米結構及矽鍺奈米線之電子結構與光學性質 | zh_TW |
| dc.title | First Principle calculations of Electronic and Optical Properties for the Graphene/Graphene-Oxide/Graphane Nanostructures and Si/Ge Core-shell Nanowires | en |
| dc.type | Thesis | |
| dc.date.schoolyear | 98-2 | |
| dc.description.degree | 碩士 | |
| dc.contributor.oralexamcommittee | 李明憲,郭錦龍,黃慶怡 | |
| dc.subject.keyword | 石墨烯,氧化石墨烯,異質結構,能帶排列,矽鍺殼核奈米線,吸收密度, | zh_TW |
| dc.subject.keyword | grapheme,graphene-oxide,heterostructure,band-alignment,Si/Ge-core-shell-nanowire,absorption-density, | en |
| dc.relation.page | 107 | |
| dc.rights.note | 有償授權 | |
| dc.date.accepted | 2010-07-27 | |
| dc.contributor.author-college | 工學院 | zh_TW |
| dc.contributor.author-dept | 材料科學與工程學研究所 | zh_TW |
| 顯示於系所單位： | 材料科學與工程學系 | |
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| ntu-99-1.pdf 未授權公開取用 | 7.06 MB | Adobe PDF |
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