Band Gaps of the Lead-Free Halide Double Perovskites Cs2BiAgCl6 and Cs2BiAgBr6 from Theory and Experiment

• DOI: 10.1021/acs.jpclett.6b01041
• Publication Date: 2016-06-20T19:14:45Z
• Authors: Marina R. Filip; Samuel Hillman; Amir Abbas Haghig...; Henry J. Snaith; Feliciano Giustino
• Keywords: Wide-bandgap semiconductor

The recent discovery of lead-free halide double perovskites with band gaps in the visible represents an important step forward design environmentally friendly perovskite solar cells. Within this new family semiconductors, Cs2BiAgCl6 and Cs2BiAgBr6 are stable compounds crystallizing elpasolite structure. Following computational experimental synthesis these compounds, a detailed investigation their electronic properties is warranted order to establish potential as optoelectronic materials. In work, we perform many-body perturbation theory calculations obtain high accuracy for both compounds. addition, report on single crystals, which ambient conditions. From our complementary theoretical analysis, able assign indirect character novel semiconductors that close agreement.