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

• Physical properties of lead free Cs Cu 2 X 3 (X = C l , B r , I) perovskites are studied. • The studied structures of Cs Cu 2 X 3 compounds are mechanically and dynamically stable confirmed by elastic constants and phonon dispersion. • Cu-based lead-free perovskites are a greener alternative to standard lead-based perovskite materials. • Cs Cu 2 X 3 possesses excellent optical properties highly effective as solar reflector for visible light, and ultraviolet absorber. This study effectively explores in detail the structural, optical, electronic, elastic, mechanical, lattice vibrational and thermodynamic features of orthorhombic CsCu 2 X 3 (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 Cs Cu 2 I 3 are relatively hard than the other two. UV light can be efficiently absorbed by Cs Cu 2 X 3 (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 Cs Cu 2 Cl 3 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 Cs Cu 2 X 3 making them potential as thermal barrier coatings (TBC) materials. [ABSTRACT FROM AUTHOR]