Computational Discovery of New Spectrally Selective Materials for Thin Film Applications

透明薄膜能够降低太阳辐射的强度或完全屏蔽特定波长的太阳辐射，同时保持对可见光的透明度，这一点至关重要，因为它们可以提供保护，使其免受有害太阳辐射的长期照射。一些常用的材料能够阻挡某些类型的有害辐射，但不是所有的有害辐射，它们往往存在可见光范围内的光学损耗等缺点。在这里，我们解决了一项具有挑战性的任务，即开发一种可以作为薄膜应用的材料，这种材料具有高光学透明度，同时还能阻挡紫外线和红外辐射。我们使用密度泛函理论来实现这一点，这是一种基于计算的方法，用于预测材料的性质，以及潜在的新材料。

Transparent thin films with the ability to reduce the intensity or completely block out specific wavelengths of solar radiation whilst maintaining transparency towards visible light are of utmost importance as they can provide protection from long exposure from the likes of harmful solar radiation. Some commonly used materials are able to block some types, but not all of the harmful radiation, they often have shortcomings such as optical loss within the visible range. Here we approach the challenging task of developing a material that can be applied as a thin film, has high optical transparency whilst blocking UV and IR radiation. We do this using density functional theory, a computational based method, used to predict the properties of materials, as well as potential new materials.