Structural and electronic properties of adsorbed nucleobases on Si-doped hexagonal boron nitride nanoflake: a computational study
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Effect of doping on surface reactivity and molecular adsorption mechanism is a key feature for many applications, including molecular sensing, molecular recognition, and catalysis. The interaction of nucleobases (NBs) with the silicon (Si)-doped hexagonal boron nitride nanoflake (Si(B)-hBNNF and Si(N)-hBNNF) surfaces has been studied using electronic structure methods. A comparison between the binding energy (∆Eb, adsorption strength) of NBs on Si(B)-hBNNF, Si(N)-hBNNF, and hBNNF surfaces showed that the doping of hBNNF surface with Si atom significantly increases the binding energy values as follows: Si(B)-hBNNF…NB > Si(N)-hBNNF…NB > hBNNF…NB. Our results revealed that the adsorption of NBs on the Si-doped hBNNF surfaces arises through the electrostatic/partial covalent Si…N(O) interactions as well as noncovalent interactions, improving the field emission properties of the surfaces. The work function (ɸ), HOMO-LUMO energy gap (Eg), and chemical hardness (η) of the Si-doped hBNNF surfaces were decreased, resulting in increasing of the chemical reactivity of the adsorption complexes. Time-dependent density functional theory (TDDFT) calculations revealed that the main absorption bands respectively at 269.64 nm and 283.17 nm for the Si(B)-hBNNF and Si(N)-hBNNF surfaces are red-shifted due to the NBs adsorption. In addition, the appearance of new peaks in the visible region of the absorption spectra of the Si(B)-hBNNF…NB and Si(N)-hBNNF…NB complexes, indicates their promising applicability in the optical sensing of NBs and light-emitting technology.
KeywordsSilicon doping Adsorption Boron nitride nanoflake Density functional theory DNA nucleobase
This study received partial financial support from the Research Council of University of Kashan.
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Conflict of interest
The authors declare that they have no conflict of interest.
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