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(Reference retrieved automatically from Web of Science through information on FAPESP grant and its corresponding number as mentioned in the publication by the authors.)

Optical and dielectric properties of lead perovskite and iodoplumbate complexes: anab initiostudy

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Author(s):
Srikanth, Malladi [1] ; Ozorio, Mailde S. [1] ; Da Silva, Juarez L. F. [1]
Total Authors: 3
Affiliation:
[1] Univ Sao Paulo, Sao Carlos Inst Chem, POB 780, BR-13560970 Sao Carlos, SP - Brazil
Total Affiliations: 1
Document type: Journal article
Source: Physical Chemistry Chemical Physics; v. 22, n. 33, p. 18423-18434, SEP 7 2020.
Web of Science Citations: 0
Abstract

Organic-inorganic lead halide perovskites (APbI(3)) have shown tremendous growth in solar cell efficiencies; however, our atomistic understanding of the intrinsic instability due to A-cation size effects is far from satisfactory. Here, we report a dispersion corrected density functional theory study of the influence of the A-cation size on the lattice structures of perovskite (alpha-cubic and gamma-orthorhombic) and non-perovskite phases (delta-hexagonal and delta-orthorhombic) through isotropic (cesium and ammonium) and anisotropic cations (methylammonium, formamidinium and dabconium). We found that the local coordination environmental changes and noncovalent interactions are crucial in explaining the enthalpy of formation and relative energy stability. The subtler A-cation's influence on electronic polarization of perovskite and non-perovskite structures were estimated through the optical dielectric constant and then compared with experimental values. (AU)

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
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