Jump to main content
Jump to site search

Issue 36, 2016
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Supplementary files

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
  •   Request permissions

    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

Search articles by author

Spotlight

Advertisements