Noble Gas Functional Defect with Unusual Relaxation Pattern in Solids

The conventional understanding has always been that noble gases are chemically inert and do not affect materials properties. This belief has led to their use as a standard reference in various experimental applications through noble gas implantation. However, in our research, using first-principles calculations, we delve into the effects of noble gas defects on the properties of several functional oxides, thereby questioning this long-held assumption. We provide evidence that noble gases can indeed serve as functional defects. They have the potential to decentralize the localized defect states and prompt a shift of electrons from the localized state to the conduction band. Our investigation unveils that noble gas defects can indeed significantly alter the material properties. Thus, we underscore the importance of factoring in such defects when assessing material properties.