Ag doping effect on electronic and thermoelectric properties of SrTiO3 (0 0 1) surface

• Main Author: Azevedo, Sérgio A. [UNESP]
• Publication Date: 2023
• Other Authors: A. S. Laranjeira, José [UNESP], Martins, Nicolas F. [UNESP], Sambrano, Júlio R. [UNESP]
• Format: Article
• Language: eng
• Source: Repositório Institucional da UNESP
• Download full: http://dx.doi.org/10.1016/j.commatsci.2023.112274; http://hdl.handle.net/11449/247436
• topic: (0 0 1) surface and thermoelectric; Ag; Doping; SrTiO3

The search for sustainable energy sources has been a global demand in recent decades. In this context, thermoelectric materials (TE) have been an interesting alternative for this purpose and constitute a relevant research topic for increasing the efficiency of sustainable energy production. In this sense, computational simulation of the functionalization of SrTiO3 is proposed via Ag-doping on the (0 0 1) surface. The results show the emergence of a midgap trap state, leading to a band gap energy decrease, an increase in dielectric constants and the effective mass electron. The Ag-doping generates a decrease in electrical conductivity and an increase in the figure of merit, which are associated with a significant reduction in thermal conductivity (∼5 times), indicating that the material can be used with TE at high temperatures. The Ag-SrTiO3 (0 0 1) surface is promising for developing new thermoelectric devices.