Du Jia-Ren, Chen Nian-Ke, Li Xian-Bin, Xie Sheng-Yi, Tian Wei Quan, Wang Xian-Yin, Tu Hai-Ling, Sun Hong-Bo
State Key Laboratory on Integrated Optoelectronics, College of Electronic Science and Engineering, Jilin University, Changchun 130012, China.
College of Chemistry and Chemical Engineering, Huxi Campus, Chongqing University, Chongqing 401331, China.
Sci Rep. 2016 Feb 23;6:21912. doi: 10.1038/srep21912.
Long-wave infrared (8-12 μm) transmitting materials play critical roles in space science and electronic science. However, the paradox between their mechanical strength and infrared transmitting performance seriously prohibits their applications in harsh external environment. From the experimental view, searching a good window material compatible with both properties is a vast trail-and-error engineering project, which is not readily achieved efficiently. In this work, we propose a very simple and efficient method to explore potential infrared window materials with suitable mechanical property by first-principles gene-like searching. Two hundred and fifty-three potential materials are evaluated to find their bulk modulus (for mechanical performance) and phonon vibrational frequency (for optical performance). Seven new potential candidates are selected, namely TiSe, TiS, MgS, CdF2, HgF2, CdO, and SrO. Especially, the performances of TiS and CdF2 can be comparable to that of the most popular commercial ZnS at high temperature. Finally, we propose possible ranges of infrared transmission for halogen, chalcogen and nitrogen compounds respectively to guide further exploration. The present strategy to explore IR window materials can significantly speed up the new development progress. The same idea can be used for other material rapid searching towards special functions and applications.
长波红外（8 - 12μm）透射材料在空间科学和电子科学中发挥着关键作用。然而，它们的机械强度与红外透射性能之间的矛盾严重限制了其在恶劣外部环境中的应用。从实验角度来看，寻找一种兼具两种性能的优良窗口材料是一项庞大的反复试验工程项目，难以高效实现。在这项工作中，我们提出了一种非常简单有效的方法，通过第一性原理类基因搜索来探索具有合适机械性能的潜在红外窗口材料。对253种潜在材料进行评估，以确定它们的体模量（用于机械性能）和声子振动频率（用于光学性能）。筛选出了7种新的潜在候选材料，即TiSe、TiS、MgS、CdF2、HgF2、CdO和SrO。特别是，TiS和CdF2在高温下的性能可与最常用的商业ZnS相媲美。最后，我们分别提出了卤素、硫族和氮化合物的红外透射可能范围，以指导进一步探索。目前探索红外窗口材料的策略可显著加快新的研发进程。同样的思路可用于其他具有特殊功能和应用的材料快速搜索。
