Defect engineering potentially allows for dramatic tuning of the optoelectronic properties of two-dimensional materials. With the help of DFT calculations, a systematic study of DNA nucleobases adsorbed on hexagonal boron-nitride nanoflakes (h-BNNFs) with boron (V ) and nitrogen (V ) monovacancies is presented. The presence of V and V defects increases the binding strength of nucleobases by 9 and 34 kcal mol , respectively (h-BNNF-V >h-BNNF-V >h-BNNF). A more negative electrostatic potential at the V site makes the h-BNNF-V surface more reactive than that of h-BNNF-V , enabling H-bonding interactions with nucleobases. This binding energy difference affects the recovery time-a significant factor for developing DNA biosensors-of the surfaces in the order h-BNNF-V >h-BNNF-V >h-BNNF. The presence of V and V defect sites increases the electrical conductivity of the h-BNNF surface, V defects being more favorable than V sites. The blueshift of absorption peaks of the h-BNNF-V -nucleobase complexes, in contrast to the redshift observed for h-BNNF-V -nucleobase complexes, is attributed to their observed differences in binding energies, the HOMO-LUMO energy gap and other optoelectronic properties. Time-dependent DFT calculations reveal that the monovacant boron-nitride-sheet-nucleobase composites absorb visible light in the range 300-800 nm, thus making them suitable for light-emitting devices and sensing nucleobases in the visible region.
The Back Cover picture visualizes that defective hexagonal boron nitride surfaces possess markedly different optoelectronic properties from their pristine counterparts. TD‐DFT calculations suggest that monovacant boron nitide‐sheet–nucleobase composites are suitable for light emitting devises and sensing nucleobases in the visible region. More information can be found in the Full Paper by M. Shakourian‐Fard and co‐workers on page 2328 in Issue 17, 2017 (DOI:10.1002/cphc.201700512).
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.