Probing optoelectronic and thermoelectric properties of double perovskite halides Li2CuInY6 (Y = Cl, Br, I) for energy conversion applications

Recently, double perovskite halides (DPHs) become crucial due to their potential applications in optoelectronic devices due to their stability, non-toxicity, superior oxidation resistance, high conversion efficiency, and high temperature stability. In the current study, we explored DPHs Li2CuInY6 (Y = Cl, Br, I) employing Wien2k package to analyze the structural stability, optoelectronic and thermoelectric features. The formation energy and Born stability criteria are computed to confirm thermodynamic and structural stability. Studied DPHs have direct bandgaps nature investigated by modified Becke and Johnson (mBJ) potential. Calculated values of bandgap decreases, when replace halide ion from Cl to I, indicate tuning from visible to infrared (IR) region of electromagnetic spectrum. Their band edge tuning across the visible to infrared border is reliant on replacement, which makes them suitable for projects involving opto-electronic devices. Further, optical features are investigated in terms of incident photon energy in order to assess the optical output. Lastly, electronic thermoelectric performance is computed using the figure of merit (ZT) for all DPs. Computed results of direct bandgap and optical behavior show that DP Li2CuInCl6 can be used as photovoltaic devices as compared to DPs Li2CuInBr6 and Li2CuInI6.