Structural and thermodynamic properties of two-dimensional confined germanene: a molecular dynamics and DFT study

NH Giang and TTH Tran and VV Hoang, MATERIALS RESEARCH EXPRESS, 6, 086411 (2019).

DOI: 10.1088/2053-1591/ab1d12

Formation of two-dimensional (2D) confined germanene upon cooling from the 2D liquid state is studied via molecular dynamics (MD) simulation. Our model containing 10(4) Ge atoms is cooled from 3000 K to 300 K 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 300 K 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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