Department of Physics, Portland State University, 1719 SW 10th Avenue, Portland, Oregon 97207-0751, USA.
J Chem Phys. 2011 Jul 28;135(4):044103. doi: 10.1063/1.3613649.
We have employed first-principles density-functional calculations to study the electronic characteristics of covalently functionalized graphene by metal-bis-arene chemistry. It is shown that functionalization with M-bis-arene (M = Ti, V, Cr, Mn, Fe) molecules leads to an opening in the bandgap of graphene (up to 0.81 eV for the Cr derivative), and as a result, transforms it from a semimetal to a semiconductor. The bandgap induced by attachment of a metal atom topped by a benzene ring is attributed to modification of π-conjugation and depends on the concentration of functionalizing molecules. This approach offers a means of tailoring the band structure of graphene and potentially its applications for future electronic devices.
我们采用第一性原理密度泛函计算研究了金属双芳基化学共价功能化石墨烯的电子特性。结果表明，通过 M-双芳基（M = Ti、V、Cr、Mn、Fe）分子的功能化导致石墨烯带隙打开（对于 Cr 衍生物，最大可达 0.81 eV），从而将其从半金属转变为半导体。通过附着在苯环顶部的金属原子来诱导带隙归因于π共轭的修饰，并且取决于功能化分子的浓度。这种方法为调整石墨烯的能带结构及其在未来电子设备中的潜在应用提供了一种手段。
