Correlations between Structural and Optical Properties of Peroxy Bridges from First Principles

摘要: This work aims at addressing the issue of optical signature peroxy bridges by using first-principles methods that combine density functional theory, GW (where G and W stand for one-particle Green function screened Coulomb potential, respectively), solution a Bethe–Salpeter equation on bulk amorphous SiO2 model. We demonstrate presence induces broad weak absorption bands between 3.2 7.5 eV. By analyzing Si–O–O–Si dihedral angle distributions corresponding electronic structure, we show low overlap O 2p states involved in transitions together with site-to-site disorder are origin this absorption. Moreover, energy difference two first depends linearly occupied defect-induced states, i.e., bridge. behavior may explain longstanding controv...