Zhang Tao, Wen Hanbo, Li Zhou, Zhao Xinyu, Wang Xiaoming, Wang Jingang
Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, China.
College of Science, Liaoning Petrochemical University, Fushun 113001, China.
Nanomaterials (Basel). 2025 Aug 9;15(16):1219. doi: 10.3390/nano15161219.
In this paper, the electronic structure and photoelectric properties of graphdiyne nanotubes with armchair (A-GDYNT) and zigzag (Z-GDYNT) types have been studied. Calculations show that as n decreases, the divergence in gap values between (n)-A-GDYNT and (n)-Z-GDYNT increases. This is mainly attributed to the edge effect arising from their different boundaries. Plasmon spectra are generated in all three directions of X, Y, and Z, with the spectra along the Z direction being more prominent. The optical absorption process exhibits not only the nonlinear nature of the GDYNTs, but also a good regularity, especially in the infrared region. As the pore size increases, the A-GDYNT and Z-GDYNT exhibit striking differences in how their charge self-organizes. Likewise, notable distinctions emerge in the evolutionary pattern of their charge difference density under excitation. The porous structure and excellent sorption ability in various light regions make GDYNTs have great potential application in the field of photocatalysis and far infrared detection.
本文研究了扶手椅型（A-GDYNT）和锯齿型（Z-GDYNT）石墨二炔纳米管的电子结构和光电性质。计算表明，随着n的减小，(n)-A-GDYNT和(n)-Z-GDYNT之间的能隙值差异增大。这主要归因于它们不同边界产生的边缘效应。在X、Y和Z三个方向上均产生了等离激元光谱，其中沿Z方向的光谱更为突出。光吸收过程不仅表现出石墨二炔纳米管的非线性特性，而且具有良好的规律性，尤其是在红外区域。随着孔径的增加，A-GDYNT和Z-GDYNT在电荷自组织方式上表现出显著差异。同样，在激发下它们的电荷密度差的演化模式也出现了明显的区别。多孔结构和在各种光区域的优异吸附能力使得石墨二炔纳米管在光催化和远红外探测领域具有巨大的潜在应用价值。
