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Effective Phase-Alignment for 2D Halide Perovskites Incorporating Symmetric Diammonium Ion for Photovoltaics.

ABSTRACT: New structural type of 2D AA'_n _-1 M_n X₃ _n ₊₁ type halide perovskites stabilized by symmetric diammonium cations has attracted research attention recently due to the short interlayer distance and better charge-transport for high-performance solar cells (PSCs). However, the distribution control of quantum wells (QWs) and its influence on optoelectronic properties are largely underexplored. Here effective phase-alignment is reported through dynamical control of film formation to improve charge transfer between quantum wells (QWs) for 2D perovskite (BDA)(MA)_n _-1 Pb_n I₃ _n ₊₁ (BDA = 1,4-butanediamine, 〈n〉 = 4) film. The in situ optical spectra reveal a significantly prolonged crystallization window during the perovskite deposition via additive strategy. It is found that finer thickness gradient by n values in the direction orthogonal to the substrate leads to more efficient charge transport between QWs and suppressed charge recombination in the additive-treated film. As a result, a power conversion efficiency of 14.4% is achieved, which is not only 21% higher than the control one without additive treatment, but also one of the high efficiencies of the low-n (n ≤ 4) AA'_n _-1 M_n X₃ _n ₊₁ PSCs. Furthermore, the bare device retains 92% of its initial PCE without any encapsulation after ambient exposure for 1200 h.

SUBMITTER: Zhang Y

PROVIDER: S-EPMC8327467 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:Molecular dynamics simulations are utilized to unravel the temperature-driven phase transition in double-layered butylammonium (BA) methylammonium (MA) lead halide perovskite (BA)2(MA)Pb2I7, which holds great promise for a wide range of optoelectronics and sensor applications. The simulations successfully capture the structural transition from low to high symmetry phases with rising temperatures, consistent with experimental observations. The phase transition is initiated at two critical interfaces: the first is between the inorganic and organic layers, where the melting of N-H bonds in BA leads to a significant reduction in hydrogen bonding between BA and iodides, and the second is at the interface between the top and bottom organic layers, where the melting of the tail bonds in BA triggers the phase transition. Following this, BA cations exhibit a patterned and synchronized motion reminiscent of a conical pendulum, displaying a mix of ordered and disordered behaviors prior to evolving into a completely molten and disordered state. While the melting of BA cations is the primary driver of the phase transition, the rotational dynamics of MA cations also plays a critical role in determining the phase transition temperature, influenced by the BA-MA interaction. Such an interaction alters the polarization patterns of MA cations across the phase transition. In particular, an antiparallel polarization pattern is observed in the low-temperature phase. Additionally, displacive elements of the phase transition are identified in the simulations, characterized by the shear and distortion of the inorganic octahedra. Notably, at lower temperatures, the octahedral distortion follows a bimodal distribution, reflecting significant variations in distortion among octahedra. This variation is attributed to an anisotropic hydrogen bonding network between iodides and BA cations. Our study reveals the phenomena and mechanisms extending beyond the order-disorder transition mechanism, suggesting potential phase engineering through strategic tuning of organic and inorganic components.

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Effective Phase-Alignment for 2D Halide Perovskites Incorporating Symmetric Diammonium Ion for Photovoltaics.

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