Computational Discovery of New Spectrally Selective Materials for Thin Film Applications

具有降低强度或完全阻挡特定波长的太阳辐射同时保持对可见光的透明度的能力的透明薄膜是至关重要的，因为它们可以提供保护，免受有害太阳辐射等的长期暴露。一些常用的材料能够阻挡某些类型的，但不是所有的有害辐射，它们往往具有缺点，如在可见光范围内的光学损失。在这里，我们着手开发一种具有挑战性的材料，这种材料可以作为薄膜应用，具有高光学透明度，同时阻挡紫外线和红外线辐射。我们使用密度泛函理论，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.