Structural, Stability, Electronic, Dielectric, Sensing, and Catalytic Properties of CsPbI3 Nanotubes:
Yao Guo1, Menglong Gao1,2, Linghao Zhu1
1School of Materials Science and Engineering, Anyang Institute of Technology, Anyang, 455000 China.
Abstract:
Using first-principles simulation, the structural, stability, electronic, dielectric, NH3 sensing , and catalyticproperties of CsPbI3 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 CsPbI3 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 NH3 on CsPbI3 nanotubes were further investigated to examine their sensing properties. It is found that the NH3 molecules always incline to bond with the surface Pb atoms that have the largest adsorption energy. The CsI-type nanotubes exhibit superior NH3 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.
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