Two-dimensional aluminum monoxide nanosheets: A computational study

doi:10.1007/s11467-018-0782-2

Front. Phys.

2018, Vol. 13

Issue (3) : 138109 https://doi.org/10.1007/s11467-018-0782-2

RESEARCH ARTICLE

Two-dimensional aluminum monoxide nanosheets: A computational study

Shiru Lin¹, Yanchao Wang², Zhongfang Chen¹(

)

¹. Department of Chemistry, University of Puerto Rico, Rio Piedras Campus, San Juan, PR 00931, USA
². State Key Lab of Superhard Materials, Jilin University, Changchun 130012, China

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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 sixmembered 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

Corresponding Author(s): Zhongfang Chen

Issue Date: 09 May 2018

Cite this article:

Shiru Lin,Yanchao Wang,Zhongfang Chen. Two-dimensional aluminum monoxide nanosheets: A computational study[J]. Front. Phys. , 2018, 13(3): 138109.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-018-0782-2
https://academic.hep.com.cn/fop/EN/Y2018/V13/I3/138109

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