Optoelectronic and charge carrier hopping properties of ultra-thin boron nitride nanotubes

•Optoelectronic properties of ultra-thin BNNTs are investigated.•Charge coupling and charge carrier hopping rates between BNNTs are calculated.•Full quantum mechanical treatment is used for the calculations of charge couplings.•Charge carrier hopping rates are calculated within Marcus semi-empirical theory.

Optoelectronic properties of ultra-thin boron nitride nanotubes and charge carrier hopping properties between them were investigated within density functional theory. The study encompassed calculations of optoelectronic quantities, such as reorganization energies, oxidation and reduction potentials and charge carrier hopping rates between mentioned nanotubes. Charge coupling was calculated applying full quantum mechanical treatment, while Marcus theory was used for calculations of charge carrier hopping rates. Results indicate differences between investigated types of boron nitride nanotubes. With the increase in dimensions of boron nitride nanotubes optoelectronic properties are improving, while charge carrier hopping rates are the highest for (6, 0) boron nitride nanotube.

Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slide