High-throughput screening of heat-shielding carrier-doped semiconductor materials via first principles calculations

Abstract

Heat-shielding carrier-doped semiconductor materials that exploit the localized surface plasmon resonance of nanoparticles to absorb NIR light while transmitting visible light from sunlight were searched for using first-principles calculations. Carrier doping into semiconductors can be performed by element replacement/insertion; however, various replacement/insertion structures are possible, and consequently, many calculations are required. Therefore, in this study, we performed virtual carrier doping and calculated the heat-shielding characteristics with low computational cost. From among 2964 semiconductor materials, materials with low visible light absorption after carrier doping were extracted, and from among these, materials with high heat-shielding properties were extracted. For these materials, the bandgaps were calculated using hybrid functionals, and the dopability was evaluated using the branch point energy. Finally, 24 materials were proposed as candidates for heat-shielding materials.