Electronic, Optical, Mechanical, and Electronic Transport Properties of SrCu 2 O 2 : A First-Principles Study.

The structural, electronic, optical, mechanical, lattice dynamics, and electronic transport properties of SrCu 2 O 2 crystals were studied using first-principles calculations. The calculated band gap of SrCu 2 O 2 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 SrCu 2 O 2 . The calculated elastic constants and phonon dispersion indicate that SrCu 2 O 2 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 SrCu 2 O 2 .