| Full text | |
| Author(s): |
Azevedo, Sergio A.
;
Laranjeira, Jose A. S.
;
Martins, Nicolas F.
;
Sambrano, Julio R.
Total Authors: 4
|
| Document type: | Journal article |
| Source: | COMPUTATIONAL MATERIALS SCIENCE; v. 227, p. 10-pg., 2023-05-25. |
| Abstract | |
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 (001) 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 (001) surface is promising for developing new thermoelectric devices. (AU) | |
| FAPESP's process: | 22/03959-6 - Two-dimensional structures for energy storage and gas sensors: theory aimed at experimentalists and for scientific dissemination |
| Grantee: | Julio Ricardo Sambrano |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 13/07296-2 - CDMF - Center for the Development of Functional Materials |
| Grantee: | Elson Longo da Silva |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |
| FAPESP's process: | 20/10380-9 - Theoretical Study of porous SiC monolayer and its applicability as a lithium-sodium node in batteries |
| Grantee: | Nicolas Ferreira Martins |
| Support Opportunities: | Scholarships in Brazil - Scientific Initiation |
| FAPESP's process: | 19/08928-9 - Modeling and simulations of porous inorganic nanotubes functionalization |
| Grantee: | Julio Ricardo Sambrano |
| Support Opportunities: | Regular Research Grants |