DFT Study Predicts Wide-Gap Gold-Based Double Perovskites for UV and Thermoelectric Use
Density functional theory calculations predict that the new lead-free double perovskites A2LaAuCl6 with potassium, rubidium, or cesium are stable, wide-gap semiconductors with strong ultraviolet absorption and moderate high-temperature thermoelectric performance. Subject of Research: First-principles prediction of the electronic, optical, mechanical, and…