Computational design of optical materials for solar energy harvesting
Abstract
Solar energy represents an unparalleled sustainable resource, and global efforts continue to develop solar-energy-harvesting devices with high performance and cost-effectiveness. Optical materials play a critical role in the design of such devices, yet there remains a shortage of materials engineered explicitly for solar-energy applications. This work presents a computational design approach to identify and evaluate optical materials suitable for solar-energy harvesting. Through computational techniques, several inorganic and organic semiconductors, dielectrics, and metals are proposed for further experimental examination and potential commercialization in solar-energy-harvesting devices. Computational results reveal that nanostructured materials, layered materials, and materials exhibiting surface-plasmon resonance provide promising pathways for efficiency enhancement in solar-energy harvesting. The study of optical properties within these materials establishes guidelines for addressing demands in the solar-harvesting market. Solar energy harvesting materials are a key focus in designing future energy sources to address the global energy crisis. Optical materials have been widely selected for solar energy harvesting due to their low cost, low toxicity, non-volatility, and excellent optical properties. Computational design has become a major research focus for optical materials. The first-principles method, classical molecular dynamics, and finite element simulation are employed to calculate the stability, optical properties, and solar energy conversion efficiency of optical materials. Fundamental optical property data and efficiency of optical materials are calculated to provide transparent, absorbing, and scattering materials, supporting experimental guidance in designing new optical materials.