Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Influence of Rb/Cs Cation-Exchange on Inorganic Sn Halide Perovskites: From Chemical Structure to Physical Properties.

ABSTRACT: CsSnI₃ is a potential lead-free inorganic perovskite for solar energy applications due to its nontoxicity and attractive optoelectronic properties. Despite these advantages, photovoltaic cells using CsSnI₃ have not been successful to date, in part due to low stability. We demonstrate how gradual substitution of Rb for Cs influences the structural, thermodynamic, and electronic properties on the basis of first-principles density functional theory calculations. By examining the effect of the Rb:Cs ratio, we reveal a correlation between octahedral distortion and band gap, including spin-orbit coupling. We further highlight the cation-induced variation of the ionization potential (work function) and the importance of surface termination for tin-based halide perovskites for engineering high-performance solar cells.

SUBMITTER: Jung YK

PROVIDER: S-EPMC5393911 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Influence of Rb/Cs Cation-Exchange on Inorganic Sn Halide Perovskites: From Chemical Structure to Physical Properties.

Jung Young-Kwang YK Lee Ji-Hwan JH Walsh Aron A Soon Aloysius A

Chemistry of materials : a publication of the American Chemical Society 20170316 7

CsSnI<sub>3</sub> is a potential lead-free inorganic perovskite for solar energy applications due to its nontoxicity and attractive optoelectronic properties. Despite these advantages, photovoltaic cells using CsSnI<sub>3</sub> have not been successful to date, in part due to low stability. We demonstrate how gradual substitution of Rb for Cs influences the structural, thermodynamic, and electronic properties on the basis of first-principles density functional theory calculations. By examining t ...[more]

PMID: 28435185

Similar Datasets

Correction to Influence of Rb/Cs Cation-Exchange on Inorganic Sn Halide Perovskites: From Chemical Structure to Physical Properties.

Project description:[This corrects the article DOI: 10.1021/acs.chemmater.7b00260.].

| S-EPMC5445718 | biostudies-literature

Stabilizing Lead-Free All-Inorganic Tin Halide Perovskites by Ion Exchange.

Project description:Because of its thermal stability, lead-free composition, and nearly ideal optical and electronic properties, the orthorhombic CsSnI3 perovskite is considered promising as a light absorber for lead-free all-inorganic perovskite solar cells. However, the susceptibility of this three-dimensional perovskite toward oxidation in air has limited the development of solar cells based on this material. Here, we report the findings of a computational study which identifies promising Rb y Cs1-y Sn(Br x I1-x )3 perovskites for solar cell applications, prepared by substituting cations (Rb for Cs) and anions (Br for I) in CsSnI3. We show the evolution of the material electronic structure as well as its thermal and structural stabilities upon gradual substitution. Importantly, we demonstrate how the unwanted yellow phase can be suppressed by substituting Br for I in CsSn(Br x I1-x )3 with x ≥ 1/3. We predict that substitution of Rb for Cs results in a highly homogeneous solid solution and therefore an improved film quality and applicability in solar cell devices.

| S-EPMC6089493 | biostudies-literature

Strategies for chemical vapor deposition of two-dimensional organic-inorganic halide perovskites.

Project description:Two-dimensional (2D) organic-inorganic halide perovskites (OIHPs) with an alternating stacked structure of an organic layer and an inorganic layer draw significant attention for photovoltaics, multiple quantum-well, and passivation of three-dimensional perovskites. Although the low-cost and simple spin-coating process of these materials offers a vast platform to study fundamental properties and help them achieve rapid progress in electronics and optoelectronics, chemical vapor deposition (CVD) growth is also necessary for large-area, epitaxial, selective, and conformal growth. Here, one-step CVD strategies for 2D OIHP growth are proposed, and the growth trends depending on the precursor and substrate conditions are discussed. We report a CVD-grown nontoxic, lead-free 2D tin-OIHP flake to show the system offering a universal route to synthesize perovskite crystals based on arbitrary organic and inorganic components.

| S-EPMC8649807 | biostudies-literature

Principles of Chemical Bonding and Band Gap Engineering in Hybrid Organic-Inorganic Halide Perovskites.

Project description:The performance of solar cells based on hybrid halide perovskites has seen an unparalleled rate of progress, while our understanding of the underlying physical chemistry of these materials trails behind. Superficially, CH3NH3PbI3 is similar to other thin-film photovoltaic materials: a semiconductor with an optical band gap in the optimal region of the electromagnetic spectrum. Microscopically, the material is more unconventional. Progress in our understanding of the local and long-range chemical bonding of hybrid perovskites is discussed here, drawing from a series of computational studies involving electronic structure, molecular dynamics, and Monte Carlo simulation techniques. The orientational freedom of the dipolar methylammonium ion gives rise to temperature-dependent dielectric screening and the possibility for the formation of polar (ferroelectric) domains. The ability to independently substitute on the A, B, and X lattice sites provides the means to tune the optoelectronic properties. Finally, ten critical challenges and opportunities for physical chemists are highlighted.

| S-EPMC4373752 | biostudies-other

Structural and optical control through anion and cation exchange processes for Sn-halide perovskite nanostructures.

Project description:Metal halide perovskite nanostructures, characterized by their ionic nature, present a compelling avenue for the tunability of dimensions and band gaps through facile compositional transformations involving both cationic and anionic exchange reactions. While post-synthetic ion-exchange processes have been extensively explored in Pb-halide perovskite nanocrystals, the inherent instability of Sn2+ has limited the exploration of such processes in Sn-halide perovskite nanostructures. In this study, we present a straightforward cation exchange process wherein 2D [R-NH3]2SnX4 Ruddlesden-Popper (RP) nanostructures with n = 1 transition to 3D ASnX3 nanocrystals at room temperature with the addition of A-cation oleate. In addition, anion exchange processes have been demonstrated for both 2D [R-NH3]2SnX4 RP nanostructures and 3D nanocrystals, showcasing transitions between iodide and bromide counterparts. Furthermore, we have fabricated a thin film of 2D [R-NH3]2SnX4 RP nanostructures for cation exchange, wherein A-cation diffusion through a liquid-solid interface facilitates the transformation into a 3D ASnX3 crystal. This investigation underscores the versatility of ion exchange processes in engineering the composition of Sn-halide perovskite nanostructures and, consequently, modulating their optical properties.

| S-EPMC10918525 | biostudies-literature

Dynamic Nuclear Polarization of Inorganic Halide Perovskites.

Project description:The intrinsic low sensitivity of nuclear magnetic resonance (NMR) experiments limits their utility for structure determination of materials. Dynamic nuclear polarization (DNP) under magic angle spinning (MAS) has shown tremendous potential to overcome this key limitation, enabling the acquisition of highly selective and sensitive NMR spectra. However, so far, DNP methods have not been explored in the context of inorganic lead halide perovskites, which are a leading class of semiconductor materials for optoelectronic applications. In this work, we study cesium lead chloride and quantitatively compare DNP methods based on impregnation with a solution of organic biradicals with doping of high-spin metal ions (Mn2+) into the perovskite structure. We find that metal-ion DNP provides the highest bulk sensitivity in this case, while highly surface-selective NMR spectra can be acquired using impregnation DNP. The performance of both methods is explained in terms of the relaxation times, particle size, dopant concentration, and surface wettability. We envisage the future use of DNP NMR approaches in establishing structure-activity relationships in inorganic perovskites, especially for mass-limited samples such as thin films.

| S-EPMC10278140 | biostudies-literature

Giant photostriction in organic-inorganic lead halide perovskites.

Project description:Among the many materials investigated for next-generation photovoltaic cells, organic-inorganic lead halide perovskites have demonstrated great potential thanks to their high power conversion efficiency and solution processability. Within a short period of about 5 years, the efficiency of solar cells based on these materials has increased dramatically from 3.8 to over 20%. Despite the tremendous progress in device performance, much less is known about the underlying photophysics involving charge-orbital-lattice interactions and the role of the organic molecules in this hybrid material remains poorly understood. Here, we report a giant photostrictive response, that is, light-induced lattice change, of >1,200 p.p.m. in methylammonium lead iodide, which could be the key to understand its superior optical properties. The strong photon-lattice coupling also opens up the possibility of employing these materials in wireless opto-mechanical devices.

| S-EPMC4822042 | biostudies-literature

Ultralow thermal conductivity in all-inorganic halide perovskites.

Project description:Controlling the flow of thermal energy is crucial to numerous applications ranging from microelectronic devices to energy storage and energy conversion devices. Here, we report ultralow lattice thermal conductivities of solution-synthesized, single-crystalline all-inorganic halide perovskite nanowires composed of CsPbI3 (0.45 ± 0.05 W·m-1·K-1), CsPbBr3 (0.42 ± 0.04 W·m-1·K-1), and CsSnI3 (0.38 ± 0.04 W·m-1·K-1). We attribute this ultralow thermal conductivity to the cluster rattling mechanism, wherein strong optical-acoustic phonon scatterings are driven by a mixture of 0D/1D/2D collective motions. Remarkably, CsSnI3 possesses a rare combination of ultralow thermal conductivity, high electrical conductivity (282 S·cm-1), and high hole mobility (394 cm2·V-1·s-1). The unique thermal transport properties in all-inorganic halide perovskites hold promise for diverse applications such as phononic and thermoelectric devices. Furthermore, the insights obtained from this work suggest an opportunity to discover low thermal conductivity materials among unexplored inorganic crystals beyond caged and layered structures.

| S-EPMC5565476 | biostudies-literature

Design Principles of Large Cation Incorporation in Halide Perovskites.

Project description:Perovskites have stood out as excellent photoactive materials with high efficiencies and stabilities, achieved via cation mixing techniques. Overcoming challenges to the stabilization of Perovskite solar cells calls for the development of design principles of large cation incorporation in halide perovskite to accelerate the discovery of optimal stable compositions. Large fluorinated organic cations incorporation is an attractive method for enhancing the intrinsic stability of halide perovskites due to their high dipole moment and moisture-resistant nature. However, a fluorinated cation has a larger ionic size than its non-fluorinated counterpart, falling within the upper boundary of the mixed-cation incorporation. Here, we report on the intrinsic stability of mixed Methylammonium (MA) lead halides at different concentrations of large cation incorporation, namely, ehtylammonium (EA; [CH3CH2NH3]+) and 2-fluoroethylammonium (FEA; [CH2FCH2NH3]+). Density functional theory (DFT) calculations of the enthalpy of the mixing and analysis of the perovskite structural features enable us to narrow down the compositional search domain for EA and FEA cations around concentrations that preserve the perovskite structure while pointing towards the maximal stability. This work paves the way to developing design principles of a large cation mixture guided by data analysis of DFT data. Finally, we present the automated search of the minimum enthalpy of mixing by implementing Bayesian optimization over the compositional search domain. We introduce and validate an automated workflow designed to accelerate the compositional search, enabling researchers to cut down the computational expense and bias to search for optimal compositions.

| S-EPMC8539499 | biostudies-literature

RGB tri-luminescence in organic-inorganic zirconium halide perovskites.

Project description:Materials with two or more fluorescence features under different excitation sources have great potential in optical applications, but luminous materials with three emission characteristics have been largely undeveloped. Here, we report a novel zero-dimensional (0D) organic-inorganic hybrid ((C2H5)4N)2ZrCl6 perovskite with multiple emissions. The zirconium-based perovskite exhibits a red emission around 620 nm, a green emission at 527 nm, and a blue emission around 500 nm. The red and green emissions come from self-trapped excitons (STEs) and the d-d transitions of Zr(iv), respectively, which are caused by distortion of the [ZrCl6]2- octahedra. The blue emission is caused by thermally activated delayed fluorescence (TADF), which is similar to that of Cs2ZrCl6. The absolute photoluminescence quantum yield (PLQY) of the red and blue double emission is up to 83% and the PLQY of the green emission is 27%. With different combinations of ((C2H5)4N)2ZrCl6 samples, we achieve a variety of applications, including a two-color luminescent anti-counterfeiting device, a white light-emitting diode (WLED) with a color rendering index (CRI) of 95 and information encryption with different excitations. We also synthesize other hybrid zirconium perovskites with tri-luminescence through a similar method. Our work provides a potential set of excitation-dependent luminescent materials and is expected to expand the basic research and practical applications of multi-luminescence materials.

| S-EPMC10882459 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data