BaSO $_4$作为超高效辐射冷却材料的原子度量：第一性原理预测
Atomistic metrics of BaSO$_4$ as an ultra-efficient radiative cooling material: a first-principles prediction
摘要：
辐射冷却由于其作为一种环境友好的冷却技术的巨大潜力而最近又重新兴起。然而，粒子基冷却纳米复合材料的设计通常是通过繁琐的试错法进行的，有效的辐射冷却的原子物理学还没有得到很好的理解。在这项工作中，我们确定了硫酸钡（BaSO $_4$）纳米复合材料，这是一种超高效的辐射冷却材料，使用预测的第一性原理方法加上蒙特卡罗模拟的原子度量。我们的研究结果表明，BaSO $_4$ -丙烯酸纳米复合材料不仅获得了92.5%（0.28 - 4.0 μ m）的高太阳总反射率，而且同时在天空窗口区域（8 - 13 μ m）表现出96.0%的高法向发射率，优于常用的$α$ -石英（$α$ -SiO $_2$）。我们确定了超高效辐射冷却涂料的两个相关特征：i）平衡的带隙和折射率，这使得在太阳光谱中产生强散射，同时消除吸收，以及ii）足够数量的红外活性光学共振声子模式，从而在天空窗口中产生丰富的Reststrahlen带和高发射率。第一性原理的方法和由此产生的物理见解，在这项工作铺平了道路，为进一步寻找超高效的辐射冷却材料。
英文摘要：
Radiative cooling has recently revived due to its significant potential as an environmentally friendly cooling technology. However, the design of particle-matrix cooling nanocomposites was generally carried out via tedious trial-and-error approaches, and the atomistic physics for efficient radiative cooling was not well understood. In this work, we identify the atomistic metrics of Barium Sulfate (BaSO$_4$) nanocomposite, which is an ultra-efficient radiative cooling material, using a predictive first-principles approach coupled with Monte Carlo simulations. Our results show that BaSO$_4$-acrylic nanocomposites not only attain high total solar reflectance of 92.5% (0.28 - 4.0 um), but also simultaneously demonstrate high normal emittance of 96.0% in the sky window region (8 - 13 um), outperforming the commonly used $α$-quartz ($α$-SiO$_2$). We identify two pertinent characters of ultra-efficient radiative cooling paints: i) a balanced band gap and refractive index, which enables strong scattering while negating absorption in the solar spectrum, and ii) a sufficient number of infrared-active optical resonance phonon modes resulting in abundant Reststrahlen bands and high emissivity in the sky window. The first principles approach and the resulted physical insights in this work pave the way for further search of ultra-efficient radiative cooling materials.
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