運用第一原理計算探討二氧化矽基材之表面結構、摻雜與缺陷對石墨烯電子性質之影響

楊淇任

doi:10.6342/NTU.2012.01265

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運用第一原理計算探討二氧化矽基材之表面結構、摻雜與缺陷對石墨烯電子性質之影響

Modulation of the Electronic Properties of Graphene on the Silicon Dioxide Substrates - A First Principles Study

楊淇任 , Masters　　Advisor：郭錦龍　　

繁體中文 DOI： 10.6342/NTU.2012.01265

第一原理計算；石墨烯；二氧化矽基材； First-Principles calculations ； graphene ； silicon dioxide substrates

Abstract │ Reference (122) │ Altmetrics

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Graphene, the two-dimensional network of carbon atoms packed into the hexagonal crystal structure, is one of the most promising materials for fabrication of nanoscale devices due to its excellent electronic and optical properties. Because of its two-dimensional nature, graphene is always exposed to the environment and must be attached to substrates for nanodevice applications. It is of great importance to understand the electronic properties of graphene affected by the environment, such as molecule adsorption or substrate-surface interaction. Of all substrate materials in the devices, silica is the most widely used. Therefore the study of the interaction between graphene and silica substrates has become one of the most significant issues. Although the doping behavior of graphene has been investigated by many experimental and theoretical works, the impacts of the microstructures and the interfacial properties of the underlying silica substrates are not fully elucidated. In this study, we attempted to develop an atomic-scale understanding regarding the modulation of the electronic properties of graphene via underlying silica substrates based on first-principles density-functional theory calculations.
  First, we studied the energetic and electronic structures of graphene on the defect-free α-quartz (0001) surfaces. We employed three types of dense SiO2 surfaces as well as two different kinds of hydroxylated SiO2 surfaces to investigate the effect of the substrate on the electronic properties of graphene. The interaction between graphene and the OH group on the hydroxylated SiO2 surface with different orientations were investigated in this study as well. These structural models of oxide surfaces were carefully generated using constant-temperature molecular dynamics simulations followed by subsequent atomic relaxation and structural optimization. We considered three inequivalent positions for graphene to be placed on the top of the defect-free SiO2 model surfaces. Our results showed only weak binding energy and that there were no electrons transfer between graphene and the SiO2 substrates for all defect-free surface models considered. Furthermore, our band structure calculations showed that the linear bands of graphene were only slightly changed accompanied with the appearance of a tiny band gap opening. Interestingly, our calculations revealed a much larger band gap opening for graphene to be placed on the top of the hydroxylated surface than that on a dense one, which is mainly attributed to the more significant charge redistribution of graphene by the polar hydroxyl groups on the SiO2 surfaces. Moreover, the OH group on the silica surface resulted in more charge redistribution on the interface between graphene and the substrate, increasing the probability of charge carrier scattering.
  Next, we explored the electronic properties of graphene deposited on various defective SiO2 substrates. Our results showed that there were no charge transfer between graphene and the silica substrate for the surface containing Frenkel pair or two-membered ring. However, our band structures calculations revealed a route towards the p-type doping effect via the interactions with the silanone groups, monodentate carbonate or valence alternation pairs on the SiO2 surfaces. For the surface containing silanone groups, the doping effect is mainly attributed to the electron transfer from graphene to the silanone groups on the SiO2 surface. For the surface containing monodentate carbonate or valence alternation pairs, the doping effect is mainly induced by the local electrostatic fields that shift the anti-bonding states of the surface atoms to a relatively lower position than the Dirac point.
  Finally, we investigated the electronic properties of graphene deposited on boron-doped SiO2 substrates. Our results indicated that the boron can be an acceptor or donor that causes the doping effects on a graphene sheet. Manipulation of the surface structures can modulate the work functions of the substrates, which is able to change the positions of the boron-induced defect levels relative to the Dirac point. Interestingly, change of the local dipole moments induced by a layer of adsorbed water may cause the inversion of the doping effect on graphene. On the other hand, it was suggested that doping boron in SiO2 substrates containing surface OH groups can result in a typical n-type doping effect on graphene. Our results may give an aid to material design and process improvement of graphene-related materials in nanoelectronic devices.

Reference ( 122 ) 〈TOP〉

[2] International Technology Roadmap for Semiconductors (http://www.itrs.net/).
連結：
[3] Keun Soo Kim, Yue Zhao, Houk Jang, Sang Yoon Lee, Jong Min Kim, Kwang S. Kim, Jong-Hyun Ahn, Philip Kim, Jae-Young Choi, and Byung Hee Hong, Nature 457, 706 (2009).
連結：
[6] Seung Min Song and Byung Jin Cho, Nanotechnology 21, 335706 (2010).
連結：
[10] Yumeng Shi, Xiaochen Dong, Peng Chen, Junling Wang, and Lain-Jong Li, Phys. Rev. B 79, 115402 (2009).
連結：
[11] Yong-Ju Kang, Joongoo Kang, and K. J. Chang, Phys. Rev. B 78, 115404 (2008).
連結：

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