Abstract
This work uses the first principle to calculate the effects of the coexistence of different valence states of Sm and VZn on the photocatalytic and magnetic performance of ZnO containing interstitial H under strain. The result shows that the magnetic properties of Zn34Sm3+O36(VZn0/2−) and Zn34Sm3+HiO36(VZn0/2−) 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(VZn0/2−), Zn34Sm2+/3+HiO36(VZn0), and Zn34Sm2+HiO36(VZn2−) systems has independent single-ion magnetic characteristics. Based on the photocatalytic performance, the Zn34Sm3+HiO36(VZn2−) system has a long carrier lifetime, remarkably red shift of absorption spectrum, and redox ability when the compressive strain is −2%. The Zn34Sm3+HiO36(VZn2−) system is found to be a good photocatalyst when the compressive strain is −2%.
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