First‐Principles Exploration of 2D Benzenehexathiolate Coordination Nanosheets for Broadband Electrochromic Devices

Electrochromic materials can tune the illumination and heat exchange of a building with environment thereby save energy in lighting, heating, air conditioning cost-effective way, which is vital realizing carbon neutrality. 2D frameworks such as coordination nanosheets (CONASHs) that are widely explored for wide range applications storage conversion be cluster novel electrochromic materials. In this work, series transition metal benzenehexathiol (TM-BHT) CONASHs theoretically investigated via first-principles simulations. During ion intercalation deintercalation TM-BHTs, changes lattice structures, lithium diffusion barriers, atomic charges, bond strength, electronic properties in-depth. The incurred then correlated critical properties, including transmittance adjustment ranges visible light, near-infrared, solar spectrum, mid-infrared. Among various TM-BHT systems, Cu-BHT Ag-BHT most promising broadband optical thermal management wavelength from to theoretical guidance work paves new path toward exploit versatility these