Computational high throughput screening of inorganic cation based halide perovskites for perovskite only tandem solar cells
Malobika Kar, Thomas Körzdörfer
Abstract
Abstract We search for homovalent alternatives for A, B, and X-ions in ABX 3 type inorganic halide perovskites suitable for tandem solar cell applications. We replace the conventional A-site organic cation CH 3 NH 3 , by 3 inorganic cations, Cs, K, and Rb, and the B site consists of metals; Cd, Hg, Ge, Pb, and Sn This work is built on our previous high throughput screening of hybrid perovskite materials (Kar et al 2018 J. Chem. Phys. 149 , 214701). By performing a systematic screening study using Density Functional Theory (DFT) methods, we found 11 suitable candidates; 2 Cs-based, 3 K-based and 6 Rb-based that are suitable for tandem solar cell applications.
Topics & Concepts
TandemHalidePerovskite (structure)Density functional theorySolar cellMaterials scienceInorganic chemistryChemistryOptoelectronicsComputational chemistryCrystallographyComposite materialPerovskite Materials and ApplicationsChalcogenide Semiconductor Thin FilmsQuantum Dots Synthesis And Properties