High-Throughput screening of inorganic lead-free halide perovskites CsCu2X3 (X = Cl, Br, I) for optoelectronics applications

Abstract

This study effectively explores in detail the structural, optical, electronic, elastic, mechanical, lattice vibrational and thermodynamic features of orthorhombic CsCu2X3(X = Cl, Br, I) perovskites using first-principles calculations. Formation energy, Born stability criterion, and phonon dispersion validated our compounds thermodynamic, mechanical, and dynamical stability. All the studied compounds possess significant elastic anisotropy and are fairly machinable with CsCu2I3 are relatively hard than the other two. UV light can be efficiently absorbed by CsCu2X3(X = Cl, Br, I) compounds. Due to their strong UV reflectivity, all the compounds have the potential to be utilized as shielding to reduce solar heating by up to ∼ 20 eV with CsCu2Cl3 being more efficient. The compounds under study have low Debye temperatures, low melting points, and low minimum phonon thermal conductivities. Relatively low values of Debye temperature and minimum thermal conductivity for CsCu2X3 making them potential as thermal barrier coatings (TBC) materials.