Abstract
Formation of two-dimensional (2D) confined germanene upon cooling from the 2D liquid state is studied via molecular dynamics (MD) simulation. Our model containing 104 Ge atoms is cooled from to with Stillinger-Weber (SW) potential to obtain a honeycomb structure. Structural and thermodynamic properties upon cooling from the liquid state are investigated in details. The crystallization of germanene exhibits a first-order-like phase transition. Structural properties of germanene obtained at are investigated by a combination of coordination number, ring and bond-angle distributions, and 2D visualization of atomic configuration analysis. Our MD simulation provides helpful insights into the atomic mechanism of the formation and thermodynamics of this 2D material. Besides, the DFT calculation is used to confirm the existence of 2D Ge buckling model, to study the electronic structure and properties of the model. DFT calculations show that buckling germanene is stable with a band gap of around 0.850 eV.
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