| Full text | |
| Author(s): |
Total Authors: 4
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| Affiliation: | [1] Univ Sao Paulo, Sao Carlos Inst Phys, POB 369, BR-13560970 Sao Carlos, SP - Brazil
[2] Inst Tecnol Aeronaut, DCTA, Grp Mat Semicond & Nanotecnol, Sao Jose Dos Campos, SP - Brazil
Total Affiliations: 2
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| Document type: | Journal article |
| Source: | Journal of Physical Chemistry Letters; v. 10, n. 15, p. 4245-4251, AUG 1 2019. |
| Web of Science Citations: | 0 |
| 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 MAPb(1-x)Sn(x)I(3) 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. (AU) | |
| FAPESP's process: | 06/05858-0 - Theoretical study of semiconductor alloys for applications in spintronics and optoelectronics |
| Grantee: | Lara Kühl Teles |
| Support Opportunities: | Research Grants - Young Investigators Grants |
| FAPESP's process: | 12/50738-3 - Estudo de pontos quânticos através de cálculos de primeiros princípios |
| Grantee: | Ronaldo Rodrigues Pelá |
| Support Opportunities: | Regular Research Grants |