Adhesion strength and electronic properties of the interface between CeO2 and SiO2: First-principles calculations

The adhesion and electronic characteristics of the CeO2/SiO2 heterostructures were examined via the firstprinciples method. The influence of surface termination of CeO2 and SiO2 on the interfacial properties were carefully examined. The structural and electronic characteristics such as densities of states, charge redistribution, charge transfer, and work function are discussed to explain the influence on the interface. The CeO/OSi interfacial configuration exhibited the highest energy favorability among the four different CeO2/SiO2 interface structures. Moreover, the influence of rare earth dopant at the interface on adhesion work was also studied. All considered rare earth impurities (La, Pr, or Nd) on Ce-site at the interface lead to contrasting effects on interfacial interaction within different CeO2 terminations. Our findings offer valuable insights for formulating highperformance CeO2 abrasives for quartz glass polishing.