Absorption properties of boron nitride quantum dots: Effects of solvents

Abstract

Boron nitride quantum dots combine several unique properties, including chemical stability, biocompatibility, and low cytotoxicity. These properties and tunable optical characteristics make them promising for the use in boron neutron capture therapy simultaneously as therapeutic agents and fluorescent markers for cancer cells. In this paper we present a case study, in which the electronic structure of these dots are analyzed within the DFT and TD-DFT methods providing a deeper understanding of the their absorption properties. Our approach enables an assessment of the overall effect of solvents on the absorption properties of these dots obtained by the solvothermal method. We show that solvents being medium for synthesis of quantum dots, actively participate in the formation of their absorption properties. It is demonstrated theoretically and experimentally that the change in optical properties is caused by the direct attachment of solvent molecules to the quantum dot surface.