石墨烯是由單層蜂巢結構的碳原子組成，本身具有基礎的物理意義，同時有極大的潛 力應用於新一代的奈米電子學。為了要在石墨烯上產生能隙，一種重要的方法是將之 氫化，我因此提議以密度泛函計算研究氫缺位，及其被過渡金屬原子填滿後的各種組 態之電子結構，奇特的磁學與傳輸性質可能由此導出。我也計畫研究奈米碳管與石墨 烯奈米帶的複合材料，一種較為堅實的結構可能藉由兩者間吸附的過渡金屬奈米線形 成。另一研究領域是生化分子於石墨烯表面的沉積，藉由密度泛函計算，可得出電子 結構的訊息，有助生物感知之分子辨認。最後，我將研究奈米碳管束之光學性質。最 近的實驗顯示，奈米碳管束採擷太陽能極有效率。欲設計較有效率之太陽能電池必須 對其光學過程徹底探究。 Graphene is a single layer of carbon atoms arranged in a honeycomb structure. It has both fundamental interests and great potential for application in the new generation of nano-electronic devices. One important process for creating a band gap for graphene is through hydrogenation. I therefore propose to study the electronic structure of a variety of configurations of H vacancies and their occupation by transition-metal atoms using density functional calculation. Peculiar magnetic and transport properties may be derived from such an investigation. I also plan to explore the composite structure of carbon nanotubes and graphene nanoribbons. A more robust structure may be obtained through the adsorption of transition-metal wires between the two components. Another area of research is in the deposit of biological molecules on the graphene substrate. Through DFT calculation of the combined structure, important information may be obtained, which in turn may aid in the identification of molecules for bio-sensing purposes. Finally I will study the optical properties of carbon nanotube bundles. Recent investigation has shown that the bundles are very efficient in extracting solar energy. A thorough understanding of the optical process is in need for better design of future solar cells.