| Full text | |
| Author(s): |
Total Authors: 4
|
| Affiliation: | [1] Univ Sao Paulo, Sao Carlos Inst Chem, POB 780, BR-13560970 Sao Carlos, SP - Brazil
[2] Univ Sao Paulo, Sao Carlos Inst Phys, POB 369, BR-13560970 Sao Carlos, SP - Brazil
Total Affiliations: 2
|
| Document type: | Journal article |
| Source: | Physical Chemistry Chemical Physics; v. 23, n. 3, p. 2286-2297, JAN 21 2021. |
| Web of Science Citations: | 0 |
| Abstract | |
Tin-based ASnI(3) perovskites have been considered excellent candidates for lead-free perovskite solar cell applications; however, our atomistic understanding of the role of the A-cations, namely, CH3NH3 (methylammonium, MA), CH3PH3 (methylphosphonium, MP) and CH(NH2)(2) (formamidinium, FA), in the physical chemistry properties is far from satisfactory. For the first time, we report a density functional theory investigation of the MPSnI3 perovskite and non-perovskite phases as well as their comparison with the MASnI(3) and FASnI(3) phases, where we considered the role of the A-cation orientations in the structural stability of the ASnI(3) phases. The orthorhombic structure is the most stable studied phase, which agrees with experimentally reported phase-transition trends. In contrast with the cation size and the weak hydrogen bonding interactions, which contribute to structural cohesion between the inorganic framework and A-cation, the dipole-dipole interactions play an important role to drive the structures to the lowest energy configurations. From our analysis, the inorganic framework dominates the optical properties, band structure, and density of states around the band edges. Broader absorption and smaller band gap energies occur for the perovskite structures compared to the low-dimensional hexagonal/pseudo-hexagonal non-perovskites. (AU) | |
| FAPESP's process: | 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications |
| Grantee: | Juarez Lopes Ferreira da Silva |
| Support Opportunities: | Research Grants - Research Centers in Engineering Program |
| FAPESP's process: | 18/16801-6 - Perovskites based materials for photovoltaics: ranging from quantum dots to crystals |
| Grantee: | Srikanth Malladi |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 17/09077-7 - Ab-initio study of the structural, electronic, and optical properties of van der Waals heterostructures |
| Grantee: | Rafael Besse |
| Support Opportunities: | Scholarships in Brazil - Doctorate |
| FAPESP's process: | 18/21401-7 - Multi-User Equipment approved in grant 2017/11631-2: cluster computational de alto desempenho - ENIAC |
| Grantee: | Juarez Lopes Ferreira da Silva |
| Support Opportunities: | Multi-user Equipment Program |