Bandgap opening/closing of graphene antidot lattices with zigzag-edged hexagonal holes
Literature Information
Shenglin Peng, Zhixiong Yang, Yu Chen, Hui Zou, Xiang Xiong
How to predict the bandgap size of graphene antidot lattices (GALs) is a key problem in the field of graphene-based nanoelectronics. Here, we have obtained the universal rules on bandgap opening/closing of GALs with zigzag-edged hexagonal holes (ZH-GALs), as well as the means to control the bandgap size. In the simple case that the electronic property depends on the choice of the supercell, the quantitative relationship between Eg and the density/diameter of antidots is fitted. Turning to complex structures, we reveal that the bandgap opening in ZH-GALs results mainly from the intervalley scattering. In this interpretation, according to their relative position, the antidots can be divided into three categories. A relatively large bandgap appears in ZH-GALs, only when the numbers of the three categories are unequal. This could be explained based on a mechanism similar to diffraction. A formula according to the explanation is provided to estimate the bandgap, which can be used to predict the electronic properties of GALs and guide the design of semiconductor and photoelectronic devices based on GALs.
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.













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