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.

Automated summary

The properties of SrCu2O2 crystals, including structural, electronic, optical, mechanical, lattice dynamics, and electronic transport, were investigated through first-principles calculations. The calculated band gap of SrCu2O2 using HSE hybrid functional matches the experimental value of approximately 3.33 eV. Optical parameters calculation shows a strong response of SrCu2O2 to visible light. Elastic constants and phonon dispersion calculations indicate the excellent stability of SrCu2O2 in mechanical and lattice dynamics. The analysis of calculated electron and hole mobilities, along with their effective masses, confirms the high separation and low recombination efficiency of photoinduced carriers in SrCu2O2.