| Full text | |
| Author(s): |
de Araujo, Luis Octavio
[1]
;
Sabino, Fernando P.
[2]
;
Rego, Celso R. C.
[3]
;
Guedes-Sobrinho, Diego
[1]
Total Authors: 4
|
| Affiliation: | [1] Univ Fed Parana, Chem Dept, BR-81531980 Curitiba, Parana - Brazil
[2] Fed Univ ABC, BR-09210580 Santo Andre, SP - Brazil
[3] Karlsruhe Inst Technol, Inst Nanotechnol Hermann von Helmholtz Pl, D-76021 Karlsruhe - Germany
Total Affiliations: 3
|
| Document type: | Journal article |
| Source: | Journal of Physical Chemistry Letters; v. 12, n. 30, p. 7245-7251, AUG 5 2021. |
| Web of Science Citations: | 0 |
| Abstract | |
We quantified the bulk Rashba splitting and suppression in polymorphs of MA(Pb, Sn, Ge, or Si)I-3 perovskites. The low-computational-cost DFT-1/2 quasiparticle correction was performed for all structures, combined with the inclusion of spin-orbit coupling (SOC) effects. The presence of SOC and symmetry breaking from the metal offcentering octahedral distortion are indispensable and essential conditions for Rashba splitting, whose magnitude emerges from the Pb -> Si sequence. Additionally, the quasiparticle correction provides energy bandgaps for MAPbI(3) (cubic, tetragonal, and orthorhombic), MASnI(3) (cubic and tetragonal), and MAGeI(3) (cubic) that are in outstanding agreement with experimental results. However, while gap energies are yielded collaboratively from the metal off-centering and relative octahedral tiltings, the bulk Rashba suppression is reached for metal on-centering (octahedral platonic-like) configurations that are thermodynamically stable even when the charge polarization is kept invariant among metal-I bonds in the polymorphs. (AU) | |
| FAPESP's process: | 19/21656-8 - Big Data methods to tune perovskites to target properties: alloys, defects and doping |
| Grantee: | Fernando Pereira Sabino |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |