First-Principles Investigations to Evaluate the Spin-Polarized Metal-to-Insulator Transition of Halide Cuprite Perovskites for Smart Windows

Abstract

Although smart windows have received wide attention as energy-saving devices, conventional metal-to-insulator materials such as VO2 hinder their commercial usage because of their high transition temperature and low solar energy modulation. Further development can be achieved by finding a new material system that can effectively overcome these limitations. In this study, first-principles density functional theory calculations are used to investigate the possibility of exploiting a spin-polarized band gap material for smart window applications. Halide cuprite perovskites (A2CuX4) were chosen because they have a spin-polarized band gap that can be tuned by element selection at sites A and X. Our study shows that the optical transmittance of the insulating phase is increased by a violation of the selection rule. The spin-polarized band gap is closely related to the metal-to-insulator transition temperature and can be modulated by chemical engineering, strain engineering, or both. Therefore, A2CuX4 is a promising candidate for smart windows.

Luminescent Copper(I) Halides for Optoelectronic Applications

“…[ 39 ] Unfortunately, theoretical predictions suggested that the halide cuprite perovskites (i.e., A 2 CuX 4 ) are metallic due to the spin‐polarized bands. [ 40 ] To address this contradiction, more research of the synthesis and characterization of Cu(II) halides is required to understand the electronic and photophysical properties. 6) Given their excellent photophysical properties and enhanced air and light stabilities, Cu(I) halide perovskites are promising materials in the photochemical reduction of carbon dioxide.…”

Smart thermally responsive perovskite materials: Thermo-chromic application and density function theory calculation

“…Recently, June Ho Lee et al published work on spin-polarized bandgap materials for smart windows [ 67 ]. They chose the A 2 CuX 4 perovskite and adjusted the element selection at the A positions.…”

Multi‐stimuli‐responsive and Multi‐functional Smart Windows

“…The perovskite Cs 3 Sb 2 I 9 was demonstrated to exhibit a reversible color change between red and dark brown, which was caused by lattice expansion [174] . A first principle calculation was recently performed to demonstrate that halide cuprite perovskites (A 2 CuX 4 ) can also be suitable for thermochromic materials [175] . In addition to the above‐mentioned materials and systems, various new and emerging systems have been published and these were introduced by a recent review literature [176] …”