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
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.
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