Tunable internal quantum well alignment in rationally designed oligomer-based perovskite films deposited by resonant infrared matrix-assisted pulsed laser evaporation

Abstract

RIR-MAPLE enables thin-film deposition of organic–inorganic materials with tunable synergistic photophysics.

Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling

“…To examine the effect of chirality-induced inversion asymmetry on the electronic structures of chiral R-and S-NPB, we have computed the associated electronic band structures using DFTbased first-principles calculations with the all-electron electronic structure code FHI-aims 37 . The code is a high-precision implementation of current density-functional methods 38,39 , including an implementation of SOC that has been successfully benchmarked 40 and used to calculate band structures of complex HOIPs in previous works 35,[41][42][43] (see "Methods" section for more details). The input structures for the 2D HOIPs were obtained from our single-crystal X-ray experiments.…”

“…Regarding energy band structures, it is well-known that DFT-GGA suffers from the electronic delocalization error 66 that can lead to too small bandgaps or wrong ordering of electronic levels 67 . As the lowest-energy crystal structure and electronic structure are different observables, we here used spin-orbit coupled hybrid DFT on top of the PBE+TS relaxed atomic structures for the description of electronic properties, offering a good compromise between affordability in terms of computational cost and known accuracy for HOIPs, as we have shown in past work 35,[41][42][43]68 , compared to more computationally involved GW 69 . We employed the Heyd-Scuseria-Ernzerhof (HSE06) hybrid density-functional 70,71 (with 25% Hartree-Fock exchange and a screening parameter of 0.11 bohr −1 ) plus second-variation non-self-consistent spin-orbit coupling (SOC) 40 within FHI-aims using "intermediate" numerical settings and again a ð2 4 4Þ k-point grid to predict the character of frontier orbitals and band structure properties.…”

Interfaces in metal halide perovskites probed by solid-state NMR spectroscopy

“…[201][202][203][204] These spacers are typically insulating, although there is currently a strong incentive to make them electroactive to improve charge transport in optoelectronic devices. [205][206][207][208][209][210][211] The insulating layer of spacer molecules induces quantum and dielectric connement of electronic states in the metal halide octahedra. [212][213][214][215][216][217][218][219] Therefore, the bandgap, exciton binding and recombination dynamics can be changed by varying the number of metal halide octahedra, n, within each perovskite layer.…”

2D layered perovskite containing functionalised benzothieno-benzothiophene molecules: formation, degradation, optical properties and photoconductivity

“…1,2 The potential of incorporating functional organic molecules into 2D layered hybrid perovskites is currently being realized. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18] In this regard, oligothiophene derivatives have recently received a lot of attention as organic cations with tunable energy levels. 12,13,16,18 We present here a 2D layered hybrid perovskite containing functionalised benzothieno [3,2-b]benzothiophene (BTBT) molecules in the organic layer.…”