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Promising mechanical, electronic and piezoelectric properties of grapheneplus-like BCN monolayer: insights from first-principles.
Phys Chem Chem Phys
January 2025
Department of Physics, Zhejiang Sci-Tech University, Hangzhou, Zhejiang 310018, People's Republic of China.
Two-dimensional (2D) carbon allotropes, together with their binary and ternary counterparts, have attracted substantial research interest due to their peculiar geometries and properties. Among them, grapheneplus, a derivative of penta-graphene, has been proposed to exhibit unusual mechanical and electronic behaviour. In this work, we perform a comprehensive first-principles study on its isoelectronic and isostructural analogue, a grapheneplus-like BCN (gp-BCN) monolayer.
View Article and Find Full Text PDFHighly Humidity-Resistant Oxynitride Phosphor BaSiNO:Ce for pc-LEDs.
Inorg Chem
January 2025
Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi'an 710062, Shaanxi, P. R. China.
Many phosphor hosts, for example, nitrides and sulfides, often face challenges such as hydrolysis and oxidation, limiting their application in phosphor-converted white light-emitting diodes (pc-LEDs). In this study, we developed a highly humidity-resistant yellow-green-emitting phosphor BaSiNO:Ce (BSNO:Ce). The DFT calculations revealed a high Debye temperature (Θ = 1159 K), indicating a rigid crystal structure that contributes to the photoluminescence thermal quenching resistance of BSNO.
View Article and Find Full Text PDFLarge Polarization Change Induced by Spin Crossover-Driven Fe(II) Ion Shuttling within a Tripodal Ligand.
J Am Chem Soc
January 2025
Key Laboratory of Cluster Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing 100081, People's Republic of China.
The integration of spin crossover (SCO) magnetic switching and electric polarization properties can engender intriguing correlated magnetic and electric phenomena. However, achieving substantial SCO-induced polarization change through rational molecular design remains a formidable challenge. Herein, we present a polar Fe(II) compound that exhibits substantial polarization change in response to a thermally regulated low-spin ↔ high-spin transition.
View Article and Find Full Text PDFStructurally and electronically driven uniaxial negative thermal expansion in BaIrO.
Chem Commun (Camb)
January 2025
EaStCHEM, School of Chemistry, University of St Andrews, St Andrews, KY16 9ST, UK.
Negative thermal expansion is known to exist in a range of structure types but is extremely rare in hexagonal perovskites. Here we demonstrate that BaIrO displays negative linear thermal expansion in the direction of its face-shared IrO trimers, and apparent zero volume thermal expansion below 100 K. We present evidence that this anomalous thermal expansion is driven by an unusual form of rigid body phonon behaviour governed by the effective trimer valence state and therefore has structural and electronic components to the underlying mechanism.
View Article and Find Full Text PDFLinkage Regulation of β-Ketoamine Covalent Organic Frameworks for Boosting Photocatalytic Overall Water Splitting.
ACS Appl Mater Interfaces
January 2025
Centre for Advanced Optoelectronic Functional Materials Research, Key Laboratory of UV-Emitting Materials and Technology, Ministry of Education, Northeast Normal University, Changchun 130024, China.
Two dimensional β-ketoamine covalent organic frameworks (2D TP-COFs) are one category of promising metal-free catalysts for photocatalytic overall water splitting (OWS) because of their unusual stability and versatile electronic/optical properties. However, none of the currently reported TP-COFs can accomplish the hydrogen evolution (HER) and oxygen evolution reactions (OER) simultaneously without adding any sacrificial agents and cocatalysts. To address this challenging issue, we rationally designed 23 2D TP-COFs by regulating the linkage groups and comprehensively evaluated their OWS activity by using the first-principles method.
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