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Naqvi, Syeda R.
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article
Superior sensitivity of metal functionalized boron carbide (BC3) monolayer towards carbonaceous pollutants
Abstract
<p>The sensitivity of light metal functionalized boron carbide (BC<sub>3</sub>) sheets towards selected carbonaceous gases like CO, CO<sub>2</sub>, and CH<sub>4</sub> is investigated by using first principles density functional theory calculations. We find that functionalization with alkali (Li, Na, K) and alkaline earth metals (Be, Mg, Ca), is a useful strategy to improve the sensitivity of graphene-like BC<sub>3</sub> towards the mentioned gases. A semiconductor-to-metal transformation of BC<sub>3</sub> is observed upon the introduction of metal dopants. Gas molecules are adsorbed on the metallized BC<sub>3</sub> through weak chemisorption, which is an ideal scenario for gas sensing under practical working conditions. We find that the adsorption energies (E<sub>ads</sub>) of CO molecule are found to be 1.71, 0.48, 0.34, 0.35, 0.96, and 0.84 eV on Be-, Li-, Na-, K-, Mg-, and Ca-doped BC<sub>3</sub>, respectively. Similarly, CO<sub>2</sub> binds to Li-, Be-, Mg-, and Ca- doped BC<sub>3</sub> with E<sub>ads</sub> of 0.54, 0.87, 0.61, and 0.43 eV, respectively. For CH<sub>4</sub>, an E<sub>ads</sub> value of 0.74 eV turns out to be the strongest in case of Be-BC<sub>3</sub>. Bader charge analysis divulges that the transfer of charges results in the adsorption mechanism of the gases to the metallized BC<sub>3</sub>. In addition to feasible E<sub>ads</sub>, change in the work function upon the adsorption of gas molecules further confirms good sensitivity of the metallized BC<sub>3</sub> towards CO, CO<sub>2</sub> and CH<sub>4</sub>. Based on our findings, we deduce that metal-doped BC<sub>3</sub> is an excellent candidate for the efficient sensing of harmful pollutants.</p>