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arXiv 1306.2027cond-mat.mtrl-sci
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氩气气氛下SiC表面石墨烯的CVD形成

CVD Formation of Graphene on SiC Surface in Argon Atmosphere

Malgorzata Wierzbowska, Adam Dominiak, Kamil Tokar

摘要:

我们调查的微观过程,导致石墨烯生长的丙烷在氩气气氛中的SiC表面的化学气相沉积。实验上,已知在约2000 K的高温下,氩气的存在阻碍了表面处的脱氢过程。我们在零温度下进行从头计算,以检查化学反应是否可以解释这种现象。密度泛函理论和支持量子化学方法定性地描述了石墨烯晶片的形成。我们发现4 H-SiC(0001)表面在碳氢分子的吸附过程中表现出很强的催化作用,这也得到了初步的分子动力学结果的支持。ArH+分子的存在,以及从拉曼光谱观察到负电荷转移到SiC表面,表明氩原子的存在导致表面上的去质子化,这是获得纯碳附加层所必需的。但零温描述表明,冷环境不足以促进氩助表面清洗。

英文摘要:

We investigate the microscopic processes leading to graphene growth by the chemical vapor deposition of propane in the argon atmosphere at the SiC surface. Experimentally, it is known that the presence of argon fastens the dehydrogenation processes at the surface, in high temperature of about 2000K. We perform ab-initio calculations, at zero temperature, to check whether chemical reactions can explain this phenomenon. Density functional theory and supporting quantum chemistry methods qualitatively describe formation of the graphene wafers. We find that the 4H-SiC(0001) surface exibits large catalytic effect in the adsorption process of hydrocarbon molecules, this is also supported by preliminary molecular dynamics results. Existence of the ArH+ molecule, and an observation from the Raman spectra that the negative charge transfers into the SiC surface, would suggest that presence of argon atoms leads to a deprotonization on the surface, which is necessary to obtain pure carbon add-layer. But the zero-temperature description shows that the cold environment is insufficient to promote the argon-assisted surface cleaning.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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