An-Najah Staff

Publication Type

Original research

Authors

Lead-based organic-inorganic perovskites have demonstrated their excellent response to optoelectronic and solar

cell applications. Their applications are limited because of the lead toxicity and instability of organic cations.

Hence the primary objective of this research is to explore the potential of lead-free perovskite materials for their

photovoltaic applications. In this study, DFT calculations are aimed at investigating structural, optoelectronic,

and thermodynamic properties of A2BX6 (A = Cs, K &Rb; B–

–Pd; X = Cl) lead-free perovskites. The computed

bond lengths and lattice constants agree with the reported experimental, and theoretical results. Our computed

results of optoelectronic and thermoelectric properties of the title perovskites at the level of the most simple and

straightforward approach “modified Becke Johnson (mBJ)” and “hybrid functional (HSE06)” methodology show

that these materials are semiconductors with values of 2.28, 2.29, and 2.68 eV for K2PdCl6, Rb2PdCl6, and

Cs2PdCl6, respectively. In addition, optical properties including optical conductivity, dielectric constant, and the

coefficient of absorption are determined for radiation up to 10 eV. The distinctive optoelectronic characteristics

of A2PdCl6 perovskites such as ideal band gaps, high dielectric constants, and optimal absorption values show

their adeptness for designing the high-performance single junction and multi-junction perovskite solar cells.

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