A5009892407- Perovskite Materials and Applications
- Solid-state spectroscopy and crystallography
- 2D Materials and Applications
- Combustion and Detonation Processes
- Coal Properties and Utilization
- Quantum Dots Synthesis And Properties
- Thermochemical Biomass Conversion Processes
- Chalcogenide Semiconductor Thin Films
- X-ray Diffraction in Crystallography
- Machine Learning in Materials Science
- Conducting polymers and applications
- Boron and Carbon Nanomaterials Research
- Advancements in Battery Materials
- Optical properties and cooling technologies in crystalline materials
- Electron and X-Ray Spectroscopy Techniques
- Gas Sensing Nanomaterials and Sensors
- Nuclear Physics and Applications
- Electronic and Structural Properties of Oxides
- Crystal Structures and Properties
- ZnO doping and properties
- Mining and Gasification Technologies
Soochow University
2024
Eindhoven University of Technology
2019-2024
Shanxi Normal University
2019
China University of Mining and Technology
2014-2018
Abstract Two‐step‐fabricated FAPbI 3 ‐based perovskites have attracted increasing attention because of their excellent film quality and reproducibility. However, the underlying formation mechanism remains mysterious. Here, crystallization kinetics a benchmark perovskite with sequential A‐site doping Cs + GA is revealed by in situ X‐ray scattering first‐principles calculations. Incorporating first step induces an alternative pathway from δ‐CsPbI to α‐phase, which energetically more favorable...
Abstract Quasi‐2D (Q‐2D) perovskites are promising materials applied in light‐emitting diodes (LEDs) due to their high exciton binding energy and quantum confinement effects. However, Q‐2D feature a multiphase structure with abundant grain boundaries interfaces, leading nonradiative loss during the energy‐transfer process. Here, more efficient transfer is achieved by manipulating crystallization kinetics of different‐ n phases. A series alkali‐metal bromides utilized manipulate nucleation...
The two-dimensional (2D) mixed halide perovskite PEA2Pb(I1-x Br x )4 exhibits high phase stability under illumination as compared to the three-dimensional (3D) counterpart MAPb(I1-x )3. We explain this difference using a thermodynamic theory that considers sum of compositional and photocarrier free energy. Ab initio calculations show improved 2D is caused by preferred I-Br distribution, leading much lower critical temperature for segregation in dark than 3D perovskite. Moreover, smaller...
Two-dimensional (2D) organic-inorganic hybrid iodide perovskites have been put forward in recent years as stable alternatives to their three-dimensional (3D) counterparts. Using first-principles calculations, we demonstrate that equilibrium concentrations of point defects the 2D PEA
Defects in halide perovskites play an essential role determining the efficiency and stability of optoelectronic devices based on these materials. We present a systematic study intrinsic point defects six primary metal perovskites, ${\mathrm{MAPbI}}_{3}, {\mathrm{MAPbBr}}_{3}, {\mathrm{MAPbCl}}_{3}, {\mathrm{FAPbI}}_{3}, {\mathrm{CsPbI}}_{3}$, ${\mathrm{MASnI}}_{3}$ (where MA denotes methylammonium FA formamidinium), upon density functional theory calculations. Within single computational...
Perovskite photovoltaics has achieved conversion efficiencies of 26.0% by optimizing the optoelectronic properties absorber and its interfaces with charge transport layers (CTLs). However, commonly adopted organic CTLs can lead to parasitic absorption device instability. Therefore, metal oxides like atomic layer-deposited (ALD) SnO2 in combination fullerene-based electron have been introduced enhance mechanical thermal stability. Instead, when ALD is directly processed on absorber, i.e.,...
Hydroxyl groups are one of the key factors for development coal self-heating, although their detailed reaction pathways still unclear. This study investigated in self-heating by method quantum chemistry calculation. The Ar–CH 2 –CH(CH 3 )–OH was selected as a typical structure unit results indicate that hydrogen atoms hydroxyl and R –CH active sites. For groups, they directly abstracted oxygen. –CH, oxygen at first generate peroxy-hydroxyl free radicals, which abstract later. contains three...
Abstract Recently, incorporating guanidium (GA) cations into organolead halide perovskites is shown to effectively improve the stability and performance of solar cells. However, underlying mechanisms that govern GA incorporation have remained unclear. Here, FAPbI 3 used as a basic framework investigate experimentally theoretically role cesium (Cs) bromine (Br) substitutions in + incorporation. It found simultaneous introduction small‐size Cs Br – lattice critical create sufficient space for...
Lattice defects affect the long-term stability of halide perovskite solar cells. Whereas simple point defects, i.e., atomic interstitials and vacancies, have been studied in great detail, here we focus on compound that are more likely to form under crystal growth conditions, such as vacancies or interstitials, antisites. We identify most prominent archetype inorganic CsPbI3, through first-principles density functional theory (DFT) calculations. find equilibrium conditions at room...
Organic A'-site ligand structure plays a crucial role in the crystal growth of 2D perovskites, but underlying mechanism has not been adequately understood. This problem is tackled by studying influence two isomeric ligands, linear-shaped n-butylammonium (n-BA+ ) and branched iso-butylammonium (iso-BA+ ), on perovskites from precursor to device, with combination situ grazing-incidence wide-angle X-ray scattering density functional theory. It found that iso-BA+ , due lower aggregation...
Abstract Carboxyl groups play an important role during the development of coal self-heating. The real-time changing characteristics carboxyl were obtained using in situ Fourier Transform Infrared Spectroscopy method. They are significantly influenced by reaction atmospheres. Under dry-air atmosphere, their quantity obviously decreases before reaching 120°C and then increases with temperature rise. oxygen-free it 80°C In contrast direct oxidation process, is smaller decrease phenomenon at...
To further understand the development of coal self-heating, reaction sequences and thermal properties aliphatic hydrocarbon groups during self-heating were analyzed. The structural parameters, frontier orbital characteristics, molecular orbital, perturbation energy hydrocarbons oxygen analyzed by quantum chemistry method. Then, pathways corresponding model proposed. results indicate that reactions include three kinds, i.e., hydrogen capture oxygen, between radicals hydroxyl radical, oxygen....
Abstract Low‐dimensional halide perovskites with broad emission are a hot topic for their promising application as white light sources. However, the physical origin of this broadband in sub‐bandgap region is still controversial. This work investigates Stokes‐shifted bands mixed lead‐tin 2D perovskite films prepared by mixing precursor solutions phenethylammonium lead iodide (PEA 2 PbI 4 , PEA = phenethylammonium) and tin SnI ). The bandgap can be tuned ratio, whereas photoluminescence...
Abstract Energy‐related materials are crucial for advancing energy technologies, improving efficiency, reducing environmental impacts, and supporting sustainable development. Designing discovering these through computational techniques necessitates a comprehensive understanding of the material space, which is defined by constituent atoms, composition, structure. Depending on search space involved in investigation, design can be categorized into four primary approaches: atomic substitution...
Metal halide perovskite semiconductors have outstanding optoelectronic properties. Although these perovskites are defect-tolerant electronically, defects hamper their long-term stability and cause degradation. Density functional theory (DFT) calculations an important tool to unravel the microscopic structures of defects, but results suffer from different approximations used in DFT functionals. In case metal perovskites, qualitatively been reported with functionals, either predicting vacancy...
During coal self-heating, reactions of carboxyl groups feature in the evolution spontaneous combustion coal. However, their elementary reaction pathways during this process still have not been revealed. This paper selected Ar–CH 2 –COOH as a typical group containing structure for analysis and enhancement effect on self-heating by quantum chemistry calculations. The results indicate that hydrogen atoms are active sites, which undergo oxidation self-reaction self-heating. They both two...