| Full text | |
| Author(s): |
Azevedo, Sergio A.
;
Laranjeira, Jose A. S.
;
Ururi, Jesus L. P.
;
Longo, Elson
;
Sambrano, Julio R.
Total Authors: 5
|
| Document type: | Journal article |
| Source: | COMPUTATIONAL MATERIALS SCIENCE; v. 214, p. 8-pg., 2022-08-04. |
| Abstract | |
Computational simulations via Density Functional Theory were carried out to study the effect of Ag-doping on SrTiO3 and its properties. For accurate results, the coefficients of the Ag basis set were optimized, and the Hartree-Fock exchange parameter of the PBE0 functional was modified. It was found that the doping reduces the E-gap by 0.15 eV, modifying the indirect band gap to direct and transforming it from an n-type to a p-type semiconductor. The Crystal Orbital Hamilton Population (COHP) analysis revealed that the Ag-O bond was stronger for the anti-ligand states. The vibrational results showed that doping with Ag promoted a short-range structural disorder in the STO with the appearance of active Raman modes (Ag, B-1g, B-2g, and B-3g). Therefore, Ag is an appropriate metal for the doping of SrTiO3 since it improves its optical absorption properties, thus opening up new possibilities for technology. (AU) | |
| FAPESP's process: | 19/08928-9 - Modeling and simulations of porous inorganic nanotubes functionalization |
| Grantee: | Julio Ricardo Sambrano |
| Support Opportunities: | Regular Research Grants |
| FAPESP's process: | 20/01144-0 - Electronic, structural properties of ABO4 compounds (A = Ba, Ca, Cd, Sr and Pb and M = Mo and W) and modeling of morphological transformations of their nanoparticles |
| Grantee: | José Artigas dos Santos Laranjeira |
| Support Opportunities: | Scholarships in Brazil - Master |
| 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: | 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: | 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 |