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Issue 36, 2016
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New structures of bilayer germanium nanosheets predicted by a particle swarm optimization method

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Abstract

A global search for the stable structures of bilayer Ge (BLG) is performed, and the most stable and meta-stable BLG structures are predicted for the first time. Phonon-spectrum calculations and ab initio molecular dynamics simulations confirm their dynamical and thermal stability. The computed electronic structures suggest that the most stable structure is metal while the meta-stable structure of BLG is a semiconductor with an indirect band gap (0.32 eV at the level of PBE functional and 0.81 eV at the level of HSE06). By straining the layer plane of the meta-stable BLG, we observe a phase transition from semiconductor to metal. Furthermore, the adsorption of gas molecules of CO, CO2, NH3, NO and NO2 on the meta-stable structure is also studied. Our results show that the predicted meta-stable BLG also possesses a good feature in gas sensors.

Graphical abstract: New structures of bilayer germanium nanosheets predicted by a particle swarm optimization method

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Publication details

The article was received on 06 May 2016, accepted on 17 Aug 2016 and first published on 18 Aug 2016


Article type: Paper
DOI: 10.1039/C6NR03672D
Citation: Nanoscale, 2016,8, 16467-16474
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    New structures of bilayer germanium nanosheets predicted by a particle swarm optimization method

    D. Li, P. Li, B. Qu, B. C. Pan, B. Zhang, H. Y. He and R. Zhou, Nanoscale, 2016, 8, 16467
    DOI: 10.1039/C6NR03672D

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