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Remarkable Thermochromism in the Double Perovskite Cs2NaFeCl6
Advanced Optical Materials ( IF 8.0 ) Pub Date : 2023-08-17 , DOI: 10.1002/adom.202301102 Fuxiang Ji 1 , Johan Klarbring 1 , Bin Zhang 1 , Feng Wang 1 , Linqin Wang 2 , Xiaohe Miao 3 , Weihua Ning 1, 4 , Muyi Zhang 1 , Xinyi Cai 1 , Babak Bakhit 1 , Martin Magnuson 1 , Xiaoming Ren 5 , Licheng Sun 2 , Mats Fahlman 6 , Irina A. Buyanova 1 , Weimin M. Chen 1 , Sergei I. Simak 1, 7 , Igor A. Abrikosov 1 , Feng Gao 1
Advanced Optical Materials ( IF 8.0 ) Pub Date : 2023-08-17 , DOI: 10.1002/adom.202301102 Fuxiang Ji 1 , Johan Klarbring 1 , Bin Zhang 1 , Feng Wang 1 , Linqin Wang 2 , Xiaohe Miao 3 , Weihua Ning 1, 4 , Muyi Zhang 1 , Xinyi Cai 1 , Babak Bakhit 1 , Martin Magnuson 1 , Xiaoming Ren 5 , Licheng Sun 2 , Mats Fahlman 6 , Irina A. Buyanova 1 , Weimin M. Chen 1 , Sergei I. Simak 1, 7 , Igor A. Abrikosov 1 , Feng Gao 1
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Lead-free halide double perovskites (HDPs) have emerged as a new generation of thermochromic materials. However, further materials development and mechanistic understanding are required. Here, a highly stable HDP Cs2NaFeCl6 single crystal is synthesized, and its remarkable and fully reversible thermochromism with a wide color variation from light-yellow to black over a temperature range of 10 to 423 K is investigated. First-principles, density functional theory (DFT)-based calculations indicate that the thermochromism in Cs2NaFeCl6 is an effect of electron–phonon coupling. The temperature sensitivity of the bandgap in Cs2NaFeCl6 is up to 2.52 meVK−1 based on the Varshni equation, which is significantly higher than that of lead halide perovskites and many conventional group-IV, III–V semiconductors. Meanwhile, this material shows excellent environmental, thermal, and thermochromic cycle stability. This work provides valuable insights into HDPs' thermochromism and sheds new light on developing efficient thermochromic materials.
中文翻译：
双钙钛矿 Cs2NaFeCl6 具有显着的热致变色现象
无铅卤化物双钙钛矿（HDP）已成为新一代热致变色材料。然而，还需要进一步的材料开发和机理理解。在这里，合成了一种高度稳定的HDP Cs 2 NaFeCl 6单晶，并研究了其显着且完全可逆的热致变色性，在10至423 K的温度范围内具有从浅黄色到黑色的广泛颜色变化。基于第一性原理、密度泛函理论（DFT）的计算表明，Cs 2 NaFeCl 6中的热致变色是电子-声子耦合的效应。根据Varshni方程，Cs 2 NaFeCl 6的带隙温度敏感性高达2.52 meVK -1，明显高于卤化铅钙钛矿和许多传统的IV、III-V族半导体。同时，该材料表现出优异的环境稳定性、热稳定性和热致变色循环稳定性。这项工作为 HDP 的热致变色现象提供了宝贵的见解，并为开发高效热致变色材料提供了新的思路。
更新日期：2023-08-17
中文翻译：
双钙钛矿 Cs2NaFeCl6 具有显着的热致变色现象
无铅卤化物双钙钛矿（HDP）已成为新一代热致变色材料。然而，还需要进一步的材料开发和机理理解。在这里，合成了一种高度稳定的HDP Cs 2 NaFeCl 6单晶，并研究了其显着且完全可逆的热致变色性，在10至423 K的温度范围内具有从浅黄色到黑色的广泛颜色变化。基于第一性原理、密度泛函理论（DFT）的计算表明，Cs 2 NaFeCl 6中的热致变色是电子-声子耦合的效应。根据Varshni方程，Cs 2 NaFeCl 6的带隙温度敏感性高达2.52 meVK -1，明显高于卤化铅钙钛矿和许多传统的IV、III-V族半导体。同时，该材料表现出优异的环境稳定性、热稳定性和热致变色循环稳定性。这项工作为 HDP 的热致变色现象提供了宝贵的见解，并为开发高效热致变色材料提供了新的思路。
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