Effects of Sm and VZn in different valence states on the magnetic property, carrier lifetime, electric dipole moment, visible light, and redox reaction of ZnO:Hi under biaxial strain

This work uses the first principle to calculate the effects of the coexistence of different valence states of Sm and V-Zn on the photocatalytic and magnetic performance of ZnO containing interstitial H under strain. The result shows that the magnetic properties of Zn34Sm3+O36(V-Zn(0/2)-) and Zn34Sm3+HiO36(V-Zn(0/2-)) systems originate from the mixed-coupled double exchange of electron orbital of Sm-4f, Zn-4s, and O-2p. The state of Sm-4f and Zn-4s in Zn34Sm2+O36(V-Zn(0/2-)), Zn34Sm2+/3+HiO36(V-Zn(0) ), and Zn(34)Sm(2+)HiO(36)(V-Zn(2-)) systems has independent single-ion magnetic characteristics. Based on the photocatalytic performance, the Zn34Sm3+HiO36(V-Zn(2-)) system has a long carrier lifetime, remarkably red shift of absorption spectrum, and redox ability when the compressive strain is - 2%. The Zn34Sm3+HiO36(V-Zn(2-)) system is found to be a good photocatalyst when the compressive strain is - 2%.