Atomic structures and electronic properties of different contact surfaces for C F -SiO triboelectric nanogenerator based on first-principles investigations.

Modification of the dielectric friction layer materials is an ideal way to enhance the output performance of a triboelectric nanogenerator (TENG), but current research mostly focuses on the metal-polymer or metal-SiO materials. In this work, we constructed different TENG models based on polymer C F -SiO electret materials, and the electronic properties of the different contact surfaces were investigated using first principles. We found that the charge transfer in C F -SiO materials occurred only at the contact interface, and it was partially affected by the terminal atoms near the SiO interface. The charge transfer of the polymer C F that was in contact with the O-terminated SiO achieved a more satisfactory effect. Among them, the II-CF-O model exhibited the highest amount of charge transfer because of the better hybridization of II-CF with the O atoms of SiO layer. Our study showed that instead of adding different types of dielectric friction layers, varying the configurations of the same types of dielectric friction layers is an alternative way to regulate charge transfer. Furthermore, this strategy could provide new ideas for enhancing the performance of TENGs.