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

Abstract

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 CsPbBr 3 . 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. K E Y W O R D S energy materials, halide perovskite, nanotube, solar cell

First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga 2 O 3

“…There is no doubt that the first-principles method is an effective tool to reveal the nature of various properties of a solid. [27][28][29][30][31][32] In this work, therefore, the vacancy stability, electronic and optical properties of the α-Ga 2 O 3 with O vacancy and Ga vacancy were calculated by the firstprinciples calculations, as implemented in CASTEP code. 33 The ultra-soft pseudopotential 34 was used to calculate the interaction of ionic core vs valence-electron.…”

Optoelectronic and photo‐charging properties of CH3NH3PbI3/LiFePO4 system

“…The halide perovskite materials such as CH 3 NH 3 PbI 3 are superior to the organometallic dyes in terms of the light harvesting and solar energy conversion performance. [8][9][10] Halide perovskite materials have been extensively researched over the past few years, owing to their excellent optoelectronic properties. [11][12][13] They have been incorporated in solar cells, with the cutting-edge perovskite solar cell exhibiting remarkable power conversion efficiencies as high as 25.2%.…”

“…The halide perovskite materials such as CH 3 NH 3 PbI 3 are superior to the organometallic dyes in terms of the light harvesting and solar energy conversion performance 8‐10 . Halide perovskite materials have been extensively researched over the past few years, owing to their excellent optoelectronic properties 11‐13 .…”