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Frontiers of Physics

, 13:138109 | Cite as

Two-dimensional aluminum monoxide nanosheets: A computational study

  • Shiru Lin
  • Yanchao Wang
  • Zhongfang Chen
Research Article
Part of the following topical collections:
  1. Inorganic Two-Dimensional Nanomaterials

Abstract

By means of density functional theory (DFT) computations and particle-swarm optimization (PSO) structure searches, we herein predict five low-lying energy structures of two-dimensional (2D) aluminum monoxide (AlO) nanosheets. Their high cohesive energy, absence of imaginary phonon dispersion, and good thermal stability make them feasible targets for experimental realization. These monolayers exhibit diverse structural topologies, for instance, PmA- and Pmm-AlO possess buckled four- and six-membered AlO rings, whereas P62-, PmB-, and P6m-AlO have pores of varied sizes. Interestingly, the most energetically preferred monolayers, PmA- and Pmm-AlO, feature wide band gaps (2.45 and 5.13 eV, respectively), which are promising for green and blue light-emitting devices (LEDs) and photodetectors.

Keywords

2D materials density functional calculations particle swarm optimization wide-band-gap semiconductor 

Notes

Acknowledgements

This work was supported by the National Science Foundation-Centers of Research Excellence in Science and Technology (NSF-CREST Center) for Innovation, Research and Education in Environmental Nanotechnology (CIRE2N) (Grant No. HRD-1736093) and NASA (Grant No. 17-EPSCoRProp-0032).

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© Higher Education Press and Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Department of ChemistryUniversity of Puerto Rico, Rio Piedras CampusSan JuanUSA
  2. 2.State Key Lab of Superhard MaterialsJilin UniversityChangchunChina

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