Melting of two-dimensional perfect crystalline and polycrystalline germanene

NH Giang and VV Hoang and TTT Hanh, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 119, 114021 (2020).

DOI: 10.1016/j.physe.2020.114021

In this work, we study the melting stages of two-dimensional confined germanene via atomistic molecular dynamics simulations. Evolution of structural and thermodynamic properties upon heating from perfect crystalline and polycrystalline germanene is investigated in details. The melting temperatures for the perfect crystalline and polycrystalline models are found to be 1670 K and 1540 K, respectively. Both germanene models exhibit first-order behaviors of the transition starting by formations of the Stone-Wales defects. Our MD simulation provides helpful insights into the atomic mechanism and thermodynamics of this 2D material as well as phase transitions occurred in the system.

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