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

Title
First-Principles Investigations to Evaluate the Spin-Polarized Metal-to-Insulator Transition of Halide Cuprite Perovskites for Smart Windows
Authors
LEE, JUNE HOKIM, SEONG HUNDOH, KYUNG-YEONKIM, EUN HOLEE, DONGHWA
Date Issued
2020-09
Publisher
AMER CHEMICAL SOC
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 (A(2)CuX(4)) 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, A(2)CuX(4) is a promising candidate for smart windows.
URI
https://oasis.postech.ac.kr/handle/2014.oak/105214
ISSN
0002-7863
Article Type
Article
Citation
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, vol. 142, no. 35, page. 14859 - 14863, 2020-09
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이동화LEE, DONGHWA
Dept of Materials Science & Enginrg
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