Electronic, Optical, Mechanical, and Electronic Transport Properties of SrCu₂O₂: A First-Principles Study

The structural, electronic, optical, mechanical, lattice dynamics, and electronic transport properties of SrCu₂O₂ crystals were studied using first-principles calculations. The calculated band gap of SrCu₂O₂ using the HSE hybrid functional is about 3.33 eV, which is well consistent with the experimental value. The calculated optical parameters show a relatively strong response to the visible light region for SrCu₂O₂. The calculated elastic constants and phonon dispersion indicate that SrCu₂O₂ has strong stability in mechanical and lattice dynamics. The deep analysis of calculated mobilities of electrons and holes with their effective masses proves the high separation and low recombination efficiency of photoinduced carriers in SrCu₂O₂.