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Owing to the energy shortages and various severe adverse effects oftraditional fossil fuel power generation mechanisms, photovoltaic andthermoelectric materials are considered as the potential candidates forbuilding non-traditional, efficient, and eco-friendly power generationportfolios. Lead-based perovskites have emerged as highly efficient, abundantlyavailable, and low-cost materials for such applications but there are two majorchallenges i.e. chemical instability and the danger of toxic lead leaching thatcan badly affect both the environment and human health. Therefore, in search oflead-free perovskites, the replacement of lead with eco-friendly elements likebismuth and sodium may be a good strategy. Bismuth has very similar electronicproperties as that of lead so it gives very efficient perovskites. Therefore,double perovskites containg Bi element X$_2$NaBiCl$_6$ (X=Cs, Rb, K) areexplored here in terms of the structural, opto-electronic , and thermoelectricproperties using the first-principles approach. The materials are attractivefor optoelectronic applications such as ultraviolet sensors and detectors dueto the prominent absorption peaks in ultraviolet region (10eV-30eV), lowreflection (5-7%), and high optical conductivity. In addition to the alluringoptoelectronic features, the compounds under study have figure of merit beingclose to unity so these are also promising for thermoelectric applications.

Eco-friendly Bismuth Based Double Perovskites X$_2$NaBiCl$_6$ (X=Cs, Rb,  K) for Optoelectronic and Thermoelectric Applications: A First-Principles  Study