Structural, Stability, Electronic, Dielectric, Sensing, and Catalytic Properties of CsPbI3 Nanotubes: First-Principles Characterizations

Using first-principles simulation, the structural, stability, electronic, dielectric, NH 3 sensing, and catalyticproperties of CsPbI 3 nanotubes were systematically investigated. In particular, considering both CsI-type and PbI-type nanotubes with diameters ranging from 25 to 50 Å that are identified as stable. The calculated results show that the band gaps of the CsPbI 3 nanotubes gradually converge as the diameters increase. Due to different surface terminations, the PbI-type nanotubes are more energetically favorable than the CsI-type nanotubes. Moreover, the PbI-type nanotubes possess a larger work function and a stronger absorbance capability compared to the CsI-type nanotubes. The adsorption behavior and charge transfer of NH 3 on CsPbI 3 nanotubes were further investigated to examine their sensing properties. It is found that the NH 3 molecules always incline to bond with the surface Pb atoms that have the largest adsorption energy. The CsI-type nanotubes exhibit superior NH 3 sensing properties compared with the PbI-type nanotubes. The Gibbs free energy analysis revealed that the CsI-type nanotube has better catalytic performance than the PbI-type nanotube. This research could potentially aid in the development of innovative optoelectronic devices that utilize perovskite nanotubes as a key component.