Journal of Molecular Liquids, Год журнала: 2021, Номер 336, С. 116177 - 116177
Опубликована: Апрель 16, 2021
Язык: Английский
Nature Energy, Год журнала: 2022, Номер 7(12), С. 1170 - 1179
Опубликована: Ноя. 10, 2022
Abstract Modern photovoltaic devices are often based on a heterojunction structure where two components with different optoelectronic properties interfaced. The of each side the junction can be tuned by either utilizing materials (for example, donor/acceptor) or doping p–n junction) even varying their dimensionality 3D/2D). Here we demonstrate concept phase (PHJ) solar cells polymorphs same material. We approach forming γ -CsPbI 3 / β perovskite PHJ cells. find that all parameters device significantly surpass those single-phase devices, resulting in maximum power conversion efficiency 20.1%. These improvements originate from efficient passivation larger bandgap , increase built-in potential enabled energetic alignment between phases and enhanced absorption light structure. demonstrated here offers new possibilities for development polymorphic materials.
Язык: Английский
Процитировано
85
Crystal Growth & Design, Год журнала: 2021, Номер 21(12), С. 6619 - 6634
Опубликована: Ноя. 9, 2021
Understanding intermolecular interactions is fundamental to understanding the molecular stacking structures and some properties of energetic crystals, such as density, energy, mechanics, sensitivity. The Hirshfeld surface method a straightforward tool reveal nowadays has become increasingly popular in field materials. This article highlights wide range applications this describing including hydrogen bonding, π-stacking, halogen lone pair−π (n−π) stacking, patterns, predicting shear sliding characteristic further impact Meanwhile, roughness quantitative description interaction strength method, main shortcoming, pointed out herein. Thus, work expected guide right full use method. Besides, we present perspective about using rapidly screen mode sensitivity; thus, fast screening two most important can be implemented, combination with existing mature energy prediction methods based on components. Thereby, more reliable procedure an additional consideration pattern will produced, setting basis for data-driven crystal engineering research
Язык: Английский
Процитировано
79
The Journal of Physical Chemistry Letters, Год журнала: 2023, Номер 14(4), С. 971 - 976
Опубликована: Янв. 23, 2023
Controlling polymorphism in molecular crystals is crucial the pharmaceutical, dye, and pesticide industries. However, its theoretical description extremely challenging, due to associated long timescales ($ > 1 \, \mu s$). We present an efficient procedure for identifying collective variables that promote transitions between conformational polymorphs dynamics simulations. It involves applying a simple dimensionality reduction algorithm data from short ($\sim ps$) simulations of isolated conformers correspond each polymorph. demonstrate utility our method challenging case important energetic material, CL-20, which has three anhydrous at ambient pressure. Using these Metadynamics simulations, we observe all solid biased trajectories. reconstruct free energy surface identify previously unknown defect intermediate forms transition one known polymorph another. Our provides insights into complex polymorphic flexible crystals.
Язык: Английский
Процитировано
18
Fuel, Год журнала: 2024, Номер 378, С. 132916 - 132916
Опубликована: Авг. 27, 2024
Язык: Английский
Процитировано
8
Crystal Growth & Design, Год журнала: 2024, Номер 24(17), С. 7361 - 7388
Опубликована: Авг. 19, 2024
In 2011, cocrystallization of energetic materials became a hot topic and pathway to overcome the energy−safety contradiction; especially for commercially attractive nitramines, it first preference researchers. The present review focuses on energetic−energetic four CL20, HMX, BCHMX, RDX, structural aspects these cocrystals, their influence thermochemical detonation properties. Cocrystallization has proven be crystal engineering technique achieve safety morphological suitability cocrystals (EECCs). Overall, in most cases, impact sensitivities EECCs are decreased, this is phenomenal change; however, needed adjust with properties slightly, negligible if coformer (EMs) properly chosen. There other notable variations morphologies packing crystals, including key such as relatively high density melting point. These changes occur due binding energy, trigger bond length, cohesive energy during cocrystallization. Researchers highly focused nitramines; earlier reported methods lacking selectivity scalability. When comes adoption industrial scale production EECCs, more difficult. We conducted thorough literature survey. Also we discussed about recently developed VPSZ coagglomeration method, which provides huge opportunity tune performance existing easy up level.
Язык: Английский
Процитировано
6
Crystal Growth & Design, Год журнала: 2024, Номер 24(2), С. 646 - 656
Опубликована: Янв. 2, 2024
Optical materials represent a class of exotic in optics, lenses, lasers, optic fiber communication, and optical storage devices, etc. Organic are excellent alternatives to conventional inorganic because their flexibility, low costs, environmentally friendly nature, Here, we report color trimorphism (three polymorphic forms: orange, light-orange, yellow, abbreviated as OLY) an organic chromophore via systematic physicochemical characterizations. We focused on N,N-dimethyl bromo substituted thienyl chalcone─a push–pull chromophore. performed characterizations using UV–vis, solid-state photoluminescence, powder single-crystal X-ray diffraction, differential scanning calorimetry, thermogravimetric analysis, hot-stage microscopy highlight the similarities differences OLY forms title compound. also calculated lattice interaction energies compared them understand energetic stabilities polymorphs. Further, based electron densities for selected dimers extracted from crystal structure, quantified intermolecular interactions highlighted density distributions across three The detailed analysis structures suggests that this is case packing polymorphism. colors these polymorphs correlate well with results obtained spectroscopic computational studies.
Язык: Английский
Процитировано
5
CrystEngComm, Год журнала: 2024, Номер 26(5), С. 713 - 723
Опубликована: Янв. 1, 2024
This paper unveils the characteristics of planar and layer-stacked CHON-containing molecules.
Язык: Английский
Процитировано
4
Energetic Materials Frontiers, Год журнала: 2024, Номер unknown
Опубликована: Фев. 1, 2024
Packing density is a basic property of substances and acts as one important decisive factors service performances. This work focuses upon the determining packing at premise CHON-containing isomers with same chemical composition. It found that, for group isomers, molecular densities vary much less than coefficients densities, regardless significant difference structure therein. Thus, coefficient governs density, strategy based on data analysis elevating it proposed, such introduction strong dense hydrogen bonds formation internal salt. Additionally, C=O beneficial increasing while reducing energy release, thus can hardly be considered in energetics. Hopefully, this will deepen understanding offer new avenue designing high compounds.
Язык: Английский
Процитировано
4
The Journal of Physical Chemistry A, Год журнала: 2025, Номер unknown
Опубликована: Янв. 6, 2025
Photolysis of energetic materials offers safer and more controllable advantages compared to traditional ignition methods. Tracking the group electron dynamics during photolysis is currently a hot challenging topic. In this work, we used time-dependent density functional theory (TDDFT) study high-order Harmonic generation (HHG) induced by strong laser interaction with an isolated CH
Язык: Английский
Процитировано
0
Chemical Engineering Science, Год журнала: 2025, Номер unknown, С. 121288 - 121288
Опубликована: Янв. 1, 2025
Язык: Английский
Процитировано
0