Spectral properties of B40 enhanced by small molecule adsorption

Abstract

The luminescence characteristics of small molecule excited B₄₀ have not been studied yet, and it may have a potential application value in quantum dot luminescence. Herein, the adsorption and fluorescence emission spectra of small molecules (pyridine, pyrazine and benzene) adsorbed on B₄₀ are studied using first-principles. The results show that the absorption of pyridine and pyrazine on B₄₀ can form stable chemisorption structures pyridine-B₄₀ and pyrazine-B₄₀, while benzene adsorption can form physisorption structure benzene-B₄₀. Moreover, the adsorbed pyridine can enhance the intensity of emission spectra of B₄₀. And the pyrazine adsorbed can obviously enhance the intensity of absorption and emission spectra of B₄₀ and cause the spectra to redshift to the visible light range. And the adsorption of benzene has almost no enhancement effect on absorption and emission spectra of B₄₀. In addition, the influence of different computational basis sets on spectra characteristics has also been discussed and the results show that the main peaks of absorption and emission spectra calculated by the diffuse function augmented basis sets are redshifted relatively. This finding provides a strategy for quantum dot luminescence and a theoretical reference for experimental research.