乙炔键对半导体石墨烯电子和光学性质的影响
Effect of acetylene links on electronic and optical properties of semiconducting graphynes
摘要：
石墨烯类化合物是一类新型的二维半导体材料，具有丰富的物理化学性质，引起了科学界和工业界的极大兴趣。目前，石墨炔的焦点是石墨二炔或石墨炔-2。在这项工作中，我们系统地研究了乙炔的影响，即，碳-碳三键、连接对一系列石墨烯（graphyne-n，其中n = 1-5，乙炔键的数目）的电子和光学性质的影响。我们发现了一个奇偶模式，即，n = 1，3，5和n = 2，4具有不同的特征，这在单独研究石墨炔或石墨染料时没有发现。结果表明，随着乙炔键数目的增加，电子有效质量在低能区不断增加，这是由于较长的乙炔键导致导带变平。同时，较长的乙炔链导致介电函数虚部、损耗函数和消光系数的红移较大。在这项工作中，我们提出了一种有效的方法来调整和操纵的电子和光学性质的石墨烯在光电子器件和光化学催化的应用。
英文摘要：
The family of graphynes, novel two-dimensional semiconductors with various and fascinating chemical and physical properties, has attracted great interest from both science and industry. Currently, the focus of graphynes is on graphdiyne, or graphyne-2. In this work, we systematically study the effect of acetylene, i.e., carbon-carbon triple bond, links on the electronic and optical properties of a series of graphynes (graphyne-n, where n = 1-5, the number of acetylene bonds) using the ab initio calculations. We find an even-odd pattern, i.e., n = 1, 3, 5 and n = 2, 4 having different features, which has not be discovered in studying graphyne or graphdyine only. It is found that as the number of acetylene bonds increases, the electron effective mass increases continuously in the low energy range because of the flatter conduction band induced by the longer acetylene links. Meanwhile, longer acetylene links result in larger redshift of the imaginary part of the dielectric function, loss function, and extinction coefficient. In this work, we propose an effective method to tune and manipulate both the electronic and optical properties of graphynes for the applications in optoelectronic devices and photo-chemical catalysis.
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。
