Tailoring the Electronic and Magnetic Properties of Two-Dimensional Silicon Carbide Sheets and Ribbons by Fluorination
Yakobson, Boris I.
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2016-07-12
Print Publication Date2016-07-21
Permanent link to this recordhttp://hdl.handle.net/10754/621584
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AbstractFluorination has been instrumental for tuning the properties of several two-dimensional (2D) materials, including graphene, h-BN, and MoS2. However, its potential application has not yet been explored in 2D silicon carbide (SiC), a promising material for nanoelectronic devices. We investigate the structural, electronic, and magnetic properties of fully and partially fluorinated 2D SiC sheets and nanoribbons by means of density functional theory combined with cluster expansion calculations. We find that fully fluorinated 2D SiC exhibits chair configurations and a nonmagnetic semiconducting behavior. Fluorination is shown to be an efficient approach for tuning the band gap. Four ground states of partially fluorinated SiC, SiCF2x with x = 0.0625, 0.25, 0.5, 0.75, are obtained by cluster expansion calculations. All of them exhibit nanoroad patterns, with the x = 0.5 structure identified as the most stable one. The x = 0.0625 structure is a nonmagnetic metal, while the other three are all ferromagnetic half-metals, whose properties are not affected by the edge states. We propose an effective approach for modulating the electronic and magnetic behavior of 2D SiC, paving the way to applications of SiC nanostructures in integrated multifunctional and spintronic nanodevices. © 2016 American Chemical Society.
CitationShi Z, Kutana A, Yu G, Chen W, Yakobson BI, et al. (2016) Tailoring the Electronic and Magnetic Properties of Two-Dimensional Silicon Carbide Sheets and Ribbons by Fluorination. The Journal of Physical Chemistry C 120: 15407–15414. Available: http://dx.doi.org/10.1021/acs.jpcc.6b01706.
SponsorsThis work was supported by the National Basic Research Program of China (973 Program) (2012CB932800), NSFC (21103065, 21373099, 21173097, and 21373112), the Ministry of Education of China (20110061120024 and 20130061110020), the Science and Technology Research Program of the Education Department of Jilin Province ( No. 465), and the Jilin Province Science and Technology Development Plan (20150101005JC). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
PublisherAmerican Chemical Society (ACS)