Relativistic DFT-1/2 calculations combined with a statistical approach for electronic and optical properties of mixed metal hybrid perovskites.
GUEDES SOBRINHO, Diego; GUILHON, Ivan; MARQUES, Marcelo; TELES, Lara K.
GUEDES SOBRINHO, Diego; GUILHON, Ivan; MARQUES, Marcelo; TELES, Lara K.
 Abstract: We overcome the great theoretical computational challenge of mixed perovskites, providing a rigorous and efficient model by including quasiparticle, spin-orbit coupling, and disorder effects. As a benchmark, we consider the mixed MAPb1-xSnxI3 perovskites. The calculations are based on the generalized quasichemical approach and the DFT-1/2 approximated quasiparticle correction. Both cubic and tetragonal structures are investigated. By mapping the entire range of compositions, we correctly describe the bowing-like behavior for the energy gaps with 1.24 eV as the minimum value at x = 0.70, in very good agreement with the experimental data. Furthermore, while the tetragonal alloy reaches the maximum absorbance with a limit for the red shift at x = 1.0, the cubic alloy sets a maximum absorbance/red shift for the optimal composition at x = 0.70. | |
| Journal of Physical Chemistry Letters |
| v. 10, p. 4245-4251 - Ano: 2019 |
| Fator de Impacto: 7,329 |
| http://dx.doi.org/10.1021/acs.jpclett.9b01499 |  @article={002952000,author = {GUEDES SOBRINHO, Diego; GUILHON, Ivan; MARQUES, Marcelo; TELES, Lara K.},title={Relativistic DFT-1/2 calculations combined with a statistical approach for electronic and optical properties of mixed metal hybrid perovskites},journal={Journal of Physical Chemistry Letters},note={v. 10, p. 4245-4251},year={2019}} |