Self-Assembly of PTCDA Ultrathin Films on Graphene: Structural Phase Transition and Charge Transfer Saturation
Publication in refereed journal

香港中文大學研究人員

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替代計量分析
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摘要The self-assembly of perylene-3,4,9,10-tetracarboxylic dianhydride (PTCDA) on graphene with coverage in the range of 0.3-3 monolayers (MLs) is characterized by a DFT-based ab initio calculation method. For alpha modification mode, with a critical thickness of 1 ML, the growth of PTCDA on graphene follows the Stranski-Krastanov (SK) mode. For beta modification mode, the PTCDA can form two complete MLs on a graphene substrate. From the thermodynamic viewpoint, a modification mode is more stable than beta modification mode. At 1 ML, the PTCDA follows a planar configuration on graphene, which is also almost unperturbed by typical defects in the graphene sheet. The PTCDA adlayer remains its planar and continuous herringbone structure on graphene with three typical defects. For alpha modification mode with 2 or 3 ML coverage, the molecular planes incline to the substrate plane with angles around 90 degrees and 13 degrees, respectively, which indicates that a bulk-like phase appears. This also enhances the lateral intrinsic charge transport characteristics. For a modification mode, the total amount of charge transfer between PTCDA and graphene per 5 root 3 x 5 super cell at 2 MLs saturates with 0.42e, which is 0.1 and 0.06e larger than those of 1 and 3 MLs, respectively.
著者Tian XQ, Xu JB, Wang XM
期刊名稱Journal of Physical Chemistry C
出版年份2010
月份12
日期16
卷號114
期次49
出版社AMER CHEMICAL SOC
頁次20917 - 20924
國際標準期刊號1932-7447
語言英式英語
Web of Science 學科類別Chemistry; Chemistry, Physical; CHEMISTRY, PHYSICAL; Materials Science; Materials Science, Multidisciplinary; MATERIALS SCIENCE, MULTIDISCIPLINARY; Nanoscience & Nanotechnology; NANOSCIENCE & NANOTECHNOLOGY; Science & Technology - Other Topics

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