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Thermal Stability and Flexibility of Hydrogen Terminated Phosphorene Nanoflakes

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journal contribution
posted on 15.03.2018, 00:00 by Dorina Bódi, Tibor Höltzl
Phosphorene nanoflakes are emerging candidates of black phosphorus nanostructures due to their unique, tunable properties like size-dependent band gap, effective synthesis methods, and possible widespread applications. While it is apparent that the stability and flexibility of phosphorene nanoflakes are crucial for several applications, there is little information available. In this article, we investigate the stability and flexibility of phosphorene nanoflakes in the gas and liquid phases using quantum chemical and ab initio molecular dynamics methods as well as the External Force is Explicitely Included (EFEI) method. Our results show that phosphorene nanoflakes are energetically more stable than white phosphorus, while in the gas phase free energies show the opposite trend. However, in liquid phase, the formation of phosphorene nanoflakes is preferred over white phosphorus. Molecular dynamics simulations show that phosphorene nanoflakes have flat shapes and are stable, while their flexibility depends on their geometry. Surprisingly, despite their flexibility, phosphorene nanoflakes keep their quasi-planar structure up to at least 500 K, while at higher temperatures they distort before the decomposition starts.

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