Graphene’s composition of a single layer of carbon atoms can be arranged in a two-dimensional (2D) honeycomb lattice. Its unique properties have led to its application in a wide variety of areas, including transistors, energy storage, optical devices, chemical sensors and DNA sequencing. These promising applications have motivated scientists to examine other group-IV elements, such as silicene, stanene and germanene, due to their ability to form graphene-like structures. Tuning a sizable band gap without changing the structure of these elements remains a challenge in the application of nanoelectronics. Oxygen hole defects in graphene have been shown to open a sizable band gap without affecting its structure, thereby addressing its fundamental issue for their practical applications. In this study, we plan to examine the effects of oxygenated hole defects in silicene, stanene and germanene. GPAW, a density functional theory (DFT) python method using projector-augmented wave (PAW) will be implemented and visualized under the atomic simulation environment (ASE). Doping these physical holes with oxygen will be used to investigate its effect on the size of the band gap, as well as examine other electronic properties for these systems.

Investigation of oxygenated hole defects on 2D nanomaterials: Silicene, stanene and germanene

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