Small · 2023 · 19 citations · 31 references
Natural SciencesChemistryMaterials ScienceCrystal StructureElectronic MaterialsMaterials ChemistryConducting PolymersCoordination ChemistryCoordination PolymersCrystal ChemistryX-ray DetectionX-ray DetectorsConductivityCrystallinityCrystallinity AnalysisCrystallinity ChangesPhotoelectric EffectSingle-crystal CrystallographySolid-state X-ray DetectorsX-ray Imaging Performance
Abstract Anisotropic charge transport plays a pivotal role in clarifying the conductivity mechanism in direct X‐ray detection to improve the detection sensitivity. However, the anisotropic photoelectric effect of semiconductive single crystal responsive to X‐ray is still lacking of theoretical and experimental proof. The semiconductive coordination polymers (CPs) with designable structures, adjustable functions, and high crystallinity provide a suitable platform for exploring the anisotropic conductive mechanism. Here,the study first reveals a 1D conductive transmission path for direct X‐ray detection from the perspective of structural chemistry. The semiconductive copper(II)‐based CP 1 single crystal detector exhibits unique anisotropic X‐ray detection performance. Along the 1D π – π stacking direction, the single crystal device ( 1 ‐ SC ‐ a ) shows a superior sensitivity of 2697.15 µCGy air −1 cm −2 and a low detection limit of 1.02 µGy air s −1 among CPs‐based X‐ray detectors. This study provides beneficial guidance and deep insight for designing high‐performance CP‐based X‐ray detectors.
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Multiwfn: A multifunctional wavefunction analyzer
Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations
First principles methods using CASTEP
Stewart J. Clark, Matthew Segall, Chris J. Pickard et al. · Zeitschrift für Kristallographie - Crystalline Materials · 2005 · 14.4K citations · Full text
Natural Sciences, Chemistry, Physics +17
First-principles simulation: ideas, illustrations and the CASTEP code
Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text