Halide perovskite nanotube toward energy applications: A first‐principles investigation

Low-dimensional halide perovskite materials have been in the limelight owing to their unique structures and excellent optoelectronic properties. In this manuscript, we employ first-principles calculations to construct halide perovskite nanotubes based on CsPbBr3. The detailed nanoscopic structures of the halide perovskite nanotubes are elucidated. The structural integrity and stability of the nanotube depend on the surface terminations. We further investigate the structures and properties of modified halide perovskite nanotubes subjected to various surface engineering approaches, including molecular adsorption, lithium ion adsorption, and single atom catalyst incorporation. This investigation demonstrates that halide perovskite nanotube serves as a versatile platform for energy conversion and storage applications.