Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Controlling band alignments by artificial interface dipoles at perovskite heterointerfaces.

ABSTRACT: The concept 'the interface is the device' is embodied in a wide variety of interfacial electronic phenomena and associated applications in oxide materials, ranging from catalysts and clean energy systems to emerging multifunctional devices. Many device properties are defined by the band alignment, which is often influenced by interface dipoles. On the other hand, the ability to purposefully create and control interface dipoles is a relatively unexplored degree of freedom for perovskite oxides, which should be particularly effective for such ionic materials. Here we demonstrate tuning the band alignment in perovskite metal-semiconductor heterojunctions over a broad range of 1.7 eV. This is achieved by the insertion of positive or negative charges at the interface, and the resultant dipole formed by the induced screening charge. This approach can be broadly used in applications where decoupling the band alignment from the constituent work functions and electron affinities can enhance device functionality.

SUBMITTER: Yajima T

PROVIDER: S-EPMC4396378 | biostudies-other | 2015

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Similar Datasets

First-Principles Band Alignments at the Si:Anatase TiO2 Interface

Project description:TiO2 has been identified as a promising electron

| S-EPMC10249118 | biostudies-literature

Charge-Transporting-Layer-Free, Vacuum-Free, All-Inorganic CsPbIBr2 Perovskite Solar Cells Via Dipoles-Adjusted Interface.

Project description:The inorganic perovskite has a better stability than the hybrid halide perovskite, and at the same time it has the potential to achieve an excellent photoelectric performance as the organic-inorganic hybrid halide perovskite. Thus, the pursuit of a low-cost and high-performance inorganic perovskite solar cell (PSC) is becoming the research hot point in the research field of perovskite devices. In setting out to build vacuum-free and carbon-based all-inorganic PSCs with the traits of simple fabrication and low cost, we propose the ones with a simplified vertical structure of FTO/CsPbIBr2/carbon upon interfacial modification with PEI species. In this structure, both the electron-transporting-layer and hole-transporting-layer are abandoned, and the noble metal is also replaced by the carbon paste. At the same time, FTO is modified by PEI, which brings dipoles to decrease the work function of FTO. Through our measurements, the carrier recombination has been partially suppressed, and the performance of champion PSCs has far exceeded the control devices without PEI modification, which yields a power conversion efficiency of 4.9% with an open circuit voltage of 0.9 V and a fill factor of 50.4%. Our work contributes significantly to give an available method to explore charge-transporting-layer-free, low-cost, and high-performance PSCs.

| S-EPMC7407222 | biostudies-literature

Regulating Zn Deposition via an Artificial Solid-Electrolyte Interface with Aligned Dipoles for Long Life Zn Anode.

Project description: Not available

| S-EPMC8187518 | biostudies-literature

Can We Predict Interface Dipoles Based on Molecular Properties?

Project description:We apply high-throughput density functional theory calculations and symbolic regression to hybrid inorganic/organic interfaces with the intent to extract physically meaningful correlations between the adsorption-induced work function modifications and the properties of the constituents. We separately investigate two cases: (1) hypothetical, free-standing self-assembled monolayers with a large intrinsic dipole moment and (2) metal-organic interfaces with a large charge-transfer-induced dipole. For the former, we find, without notable prior assumptions, the Topping model, as expected from the literature. For the latter, highly accurate correlations are found, which are, however, clearly unphysical.

| S-EPMC8638305 | biostudies-literature

Synergistic Interface Energy Band Alignment Optimization and Defect Passivation toward Efficient and Simple-Structured Perovskite Solar Cell.

Project description:Efficient electron transport layer-free perovskite solar cells (ETL-free PSCs) with cost-effective and simplified design can greatly promote the large area flexible application of PSCs. However, the absence of ETL usually leads to the mismatched indium tin oxide (ITO)/perovskite interface energy levels, which limits charge transfer and collection, and results in severe energy loss and poor device performance. To address this, a polar nonconjugated small-molecule modifier is introduced to lower the work function of ITO and optimize interface energy level alignment by virtue of an inherent dipole, as verified by photoemission spectroscopy and Kelvin probe force microscopy measurements. The resultant barrier-free ITO/perovskite contact favors efficient charge transfer and suppresses nonradiative recombination, endowing the device with enhanced open circuit voltage, short circuit current density, and fill factor, simultaneously. Accordingly, power conversion efficiency increases greatly from 12.81% to a record breaking 20.55%, comparable to state-of-the-art PSCs with a sophisticated ETL. Also, the stability is enhanced with decreased hysteresis effect due to interface defect passivation and inhibited interface charge accumulation. This work facilitates the further development of highly efficient, flexible, and recyclable ETL-free PSCs with simplified design and low cost by interface electronic structure engineering through facile electrode modification.

| S-EPMC7080507 | biostudies-literature

Finding optimal interaction interface alignments between biological complexes.

Project description:Biological molecules perform their functions through interactions with other molecules. Structure alignment of interaction interfaces between biological complexes is an indispensable step in detecting their structural similarities, which are key S: to understanding their evolutionary histories and functions. Although various structure alignment methods have been developed to successfully access the similarities of protein structures or certain types of interaction interfaces, existing alignment tools cannot directly align arbitrary types of interfaces formed by protein, DNA or RNA molecules. Specifically, they require a ': blackbox preprocessing ': to standardize interface types and chain identifiers. Yet their performance is limited and sometimes unsatisfactory.Here we introduce a novel method, PROSTA-inter, that automatically determines and aligns interaction interfaces between two arbitrary types of complex structures. Our method uses sequentially remote fragments to search for the optimal superimposition. The optimal residue matching problem is then formulated as a maximum weighted bipartite matching problem to detect the optimal sequence order-independent alignment. Benchmark evaluation on all non-redundant protein -: DNA complexes in PDB shows significant performance improvement of our method over TM-align and iAlign (with the ': blackbox preprocessing ': ). Two case studies where our method discovers, for the first time, structural similarities between two pairs of functionally related protein -: DNA complexes are presented. We further demonstrate the power of our method on detecting structural similarities between a protein -: protein complex and a protein -: RNA complex, which is biologically known as a protein -: RNA mimicry case.The PROSTA-inter web-server is publicly available at http://www.cbrc.kaust.edu.sa/prosta/.

| S-EPMC4765866 | biostudies-literature

Understanding Interface Dipoles at an Electron Transport Material/Electrode Modifier for Organic Electronics.

Project description:Interface dipoles formed at an electrolyte/electrode interface have been widely studied and interpreted using the "double dipole step" model, where the dipole vector is determined by the size and/or range of motion of the charged ions. Some electron transport materials (ETMs) with lone pairs of electrons on heteroatoms exhibit a similar interfacial behavior. However, the origin of the dipoles in such materials has not yet been explored in great depth. Herein, we systematically investigate the influence of the lone pair of electrons on the interface dipole through three pyridine derivatives B2-B4PyMPM. Experiments show that different positions of nitrogen atoms in the three materials give rise to different hydrogen bonds and molecular orientations, thereby affecting the areal density and direction of the lone pair of electrons. The interface dipoles of the three materials predicted by the "double dipole step" model are in good agreement with the ultraviolet photoelectron spectroscopy results both in spin-coated and vacuum-deposited films. These findings help to better understand the ETMs/electrode interfacial behaviors and provide new guidelines for the molecular design of the interlayer.

| S-EPMC8498986 | biostudies-literature

Origin of band gaps in 3d perovskite oxides.

Project description:With their broad range of properties, ABO3 transition metal perovskite oxides have long served as a platform for device applications and as a testing bed for different condensed matter theories. Their insulating character and structural distortions are often ascribed to dynamical electronic correlations within a universal, symmetry-conserving paradigm. This view restricts predictive theory to complex computational schemes, going beyond density functional theory (DFT). Here, we show that, if one allows symmetry-breaking energy-lowering crystal symmetry reductions and electronic instabilities within DFT, one successfully and systematically recovers the trends in the observed band gaps, magnetic moments, type of magnetic and crystallographic ground state, bond disproportionation and ligand hole effects, Mott vs. charge transfer insulator behaviors, and the amplitude of structural deformation modes including Jahn-Teller in low temperature spin-ordered and high temperature disordered paramagnetic phases. We then provide a classification of the four mechanisms of gap formation and establish DFT as a reliable base platform to study the ground state properties in complex oxides.

| S-EPMC6458163 | biostudies-literature

Resonant perovskite solar cells with extended band edge.

Project description:Tuning the composition of perovskites to approach the ideal bandgap raises the single-junction Shockley-Queisser efficiency limit of solar cells. The rapid development of narrow-bandgap formamidinium lead triiodide-based perovskites has brought perovskite single-junction solar cell efficiencies up to 26.1%. However, such compositional engineering route has reached the limit of the Goldschmidt tolerance factor. Here, we experimentally demonstrate a resonant perovskite solar cell that produces giant light absorption at the perovskite band edge with tiny absorption coefficients. We design multiple guide-mode resonances by momentum matching of waveguided modes and free-space light via Brillouin-zone folding, thus achieving an 18-nm band edge extension and 1.5 mA/cm2 improvement of the current. The external quantum efficiency spectrum reaches a plateau of above 93% across the spectral range of ~500 to 800 nm. This resonant nanophotonics strategy translates to a maximum EQE-integrated current of 26.0 mA/cm2 which is comparable to that of the champion single-crystal perovskite solar cell with a thickness of ~20 μm. Our findings break the ray-optics limit and open a new door to improve the efficiency of single-junction perovskite solar cells further when compositional engineering or other carrier managements are close to their limits.

| S-EPMC10477336 | biostudies-literature

Giant photovoltaic response in band engineered ferroelectric perovskite.

Project description:Recently the solar energy, an inevitable part of green energy source, has become a mandatory topics in frontier research areas. In this respect, non-centrosymmetric ferroelectric perovskites with open circuit voltage (VOC) higher than the bandgap, gain tremendous importance as next generation photovoltaic materials. Here a non-toxic co-doped Ba1-x(Bi0.5Li0.5) x TiO3 ferroelectric system is designed where the dopants influence the band topology in order to enhance the photovoltaic effect. In particular, at the optimal doping concentration (x opt ~ 0.125) the sample reveals a remarkably high photogenerated field EOC = 320 V/cm (VOC = 16 V), highest ever reported in any bulk polycrystalline non-centrosymmetric systems. The band structure, examined through DFT calculations, suggests that the shift current mechanism is key to explain the large enhancement in photovoltaic effect in this family.

| S-EPMC5964148 | 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