Double perovskites (A2BB'X6) based on A = Cs+ and X = Cl- composition has sparked incredible attention of solar cell community due to their exceptional enhancement in photon conversion efficiency [1, 2]. However, lack of proper guidelines and theoretical understanding about the possible atomic configurations of B/B' cations in Cs2BB'Cl6 pervoskites hinder their solar cell applications. Fortuitously, the wide palettes of substituents along with multitude of crystallographic B/B' configurations in the double perovskites portend the promise of novel optoelectronic properties and amplified the device performance. In this regard, screening large number of B/B' combinations in Cs2BB'Cl6 perovskites can witness an explosive development in finding promising solar absorbing materials. Therefore, to assess the remarkability of each possible Cs2BB'Cl6 combination as a photovoltaic material, high throughput screening based on the-state-of-the-art density functional theory simulations were performed to down-selected the potential inorganic halide double perovskites (IHDP) [3] by evaluating the stability, band gap at HSE level, current density, power conversion efficiency and toxicity. Using this approach, we screened 311 IHDPs and found 10 potential candidates for solar cell applications. Overall, our computational screening yields highly prolific discovery by identifying the most efficient photovoltaic double perovskites.

Computational screening of stable, highly efficient and non-toxic inorganic halide double perovskites for photovoltaic applications

ACS Spring Meeting 2021

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