Theoretical Investigation of Quantum Size Effect on the Electronic Structure and Photoelectric Properties for Graphdiyne Nanotubes

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.