2022
DOI: 10.1002/jccs.202200266
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Activation of h‐BN and SiC monolayer sheets through foreign atom substitution; a comparative study based on ab‐initio method

Abstract: Here, we studied two different 2D monolayer systems (i.e., h-BN and SiC), which exhibit unique electronic and magnetic properties. We analyzed the effects of Transition Methods (TM) doped atoms (i.e., Mn, Ni, and Sc) on the single vacancy (SV) h-BN and SiC systems using first principles calculations. Through comparison we found that Mn substitution in SV h-BN and SiC can modify their electronic and magnetic properties having larger magnetic moment as compared to other dopants (i.e., Ni and Sc.). Band structure… Show more

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Cited by 4 publications
(1 citation statement)
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“…[19][20][21] The reason behind is the weak interactions of hBN monolayer with gas molecules due to inherent chemical inertness of hBN. Therefore researchers have countered this problem and enhanced the gas sensing by surface activation through, 22,23 foreign element doping [24][25][26] and defect engineering. 27,28 It has been proved that metal decoration on 2D materials can significantly enhance the gas adsorption affinity of 2D materials.…”
Section: Introductionmentioning
confidence: 99%
“…[19][20][21] The reason behind is the weak interactions of hBN monolayer with gas molecules due to inherent chemical inertness of hBN. Therefore researchers have countered this problem and enhanced the gas sensing by surface activation through, 22,23 foreign element doping [24][25][26] and defect engineering. 27,28 It has been proved that metal decoration on 2D materials can significantly enhance the gas adsorption affinity of 2D materials.…”
Section: Introductionmentioning
confidence: 99%