The potentials of boron-doped (nitrogen deficient) and nitrogen-doped (boron deficient) BNNT photocatalysts for decontamination of pollutants from water bodies.

This work investigates the structural, elastic, electronic, and photoabsorption properties of boron- (N-deficient) and nitrogen- (B-deficient) doped single-walled boron nitride nanotube (SWBNNT) for photocatalytic applications for the first time. All calculations of the optimized systems were performed with DFT quantum simulation codes. The results of the structural analysis showed that SWBNNT is stable to both B and N dopants.