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Instruments / Technical Area	Publication Details	Published
I19-Small Molecule Single Crystal Diffraction	The central role of ligand conjugation for properties of coordination complexes as hole-transport materials in perovskite solar cells Wei Zhang , Yong Hua , Linqin Wang , Biaobiao Zhang , Yuanyuan Liu , Peng Liu , Valentina Leandri , Yu Guo , Hong Chen , James M. Gardner , Licheng Sun , Lars Kloo Acs Applied Energy Materials DOI: 10.1021/acsaem.9b01223 Diamond Proposal Number(s): [15819, 20805] Open Access Show Abstract ▼ Abstract: Two zinc-based coordination complexes Y3 and Y4 have been synthesized, characterized and their performance as hole-transport materials (HTMs) for perovskite solar cells (PSCs) have been investigated. The complex Y3 contains two separate ligands, and the molecular structure can be seen as a dis-connected porphyrin ring. On the other hand, Y4 consists of a porphyrin core, and therefore a more extended conjugated system as compared to Y3. The optical and redox properties of the two different molecular complexes are comparable. However, the hole-mobility and conductivity of Y4 as macroscopic material are remarkably higher than that of Y3. Furthermore, when employed as hole-transport materials in perovskite solar cells, cells containing Y4 show a power conversion efficiency (PCE) of 16.05%, comparable to the Spiro-OMeTAD based solar cells with an efficiency around 17.08%. In contrast, solar cells based on Y3 show a negligible efficiency of about 0.01%. The difference in performance of Y3 and Y4 are analyzed and can be attributed to the difference in packing of the non-planar and planar building blocks in the corresponding materials.	Aug 2019
I19-Small Molecule Single Crystal Diffraction	Open-framework structures built by inorganic clusters: synthesis and characterization Hong Chen Show Abstract ▼ Abstract: Novel open-framework germanates and vanadoborates, which are constructed from typical types of clusters, have been synthesized based on different strategies. The crystal structures are solved by using single crystal X-ray diffraction (SCXRD) technique or by combined techniques. Additionally, the structures of two open-framework materials, PKU-3 and PKU-16, are determined from nano-sized crystals by rotation electron diffraction (RED) combined with powder X-ray diffraction (PXRD). This thesis serves as an introduction to synthesis of open-framework germanates and vanadoborates based on different design strategies. Two germanates are obtained; SU-74 is achieved by employing a novel structure directing agent (SDA), SUT-8 is achieved by assembling the novel structure building units (SBUs) of Co@Ge14 with the introduction of cobalt ions in the synthesis. Four strategies are successfully used in construction of open-framework vanadoborates: using metal-oxo polyhedra as the linkages in SUT-6; applying the scale chemistry approach in SUT-7; employing metal-organic complexes as the linkages in SUT-12, SUT-13, SUT-14; and introducing covalent bond organic linkages into SUT-10 and SUT-11. Single crystal X-ray diffraction is used to conduct the structure determination in combination with other techniques. Furthermore, the structures of two open-framework materials, an aluminoborate PKU-3 and a germanosilicate PKU-16, are solved from nano-sized crystals using RED data. The structures are further confirmed by Rietveld refinement against PXRD data. The advantages of the RED techniques are demonstrated in two aspects. In PKU-3, the presence of seriously preferred orientation and light elements in the structure makes it difficult for structure determination by PXRD, but it is easier by RED. In PKU-16, the RED technique is used to determine its structure from the as-synthesized multi-phasic sample containing nano-sized crystals. After the structure of PKU-16 has been solved, the synthesis of this interesting phase can be optimized and pure PKU-16 can be obtained.	Jun 2014
I19-Small Molecule Single Crystal Diffraction	3D open-framework vanadoborate as a highly effective heterogeneous pre-catalyst for the oxidation of alkylbenzenes Hong Chen , Youqian Deng , Zhengbao Yu , Huishuang Zhao , Qingxia Yao , Xiaodong Zou , Jan-E. Backvall , Junliang Sun Chemistry Of Materials 25 (24), 5031 - 5036 DOI: 10.1021/cm401400m Diamond Proposal Number(s): [8833] Show Abstract ▼ Abstract: Three three-dimensional (3D) open-framework vanadoborates, denoted as SUT-6-Zn, SUT-6-Mn, and SUT-6-Ni, were synthesized using diethylenetriamine as a template. SUT-6-Zn, SUT-6-Mn, and SUT-6-Ni are isostructural and built from (VO)12O6 B18O36(OH)6 clusters bridged by ZnO5, MnO6, and NiO6 polyhedra, respectively, to form the 3D frameworks. SUT-6 is the first vanadoborate with a 3D framework. The framework follows a semiregular hxg net topology with a 2-fold interpenetrated diamond-like channel system. The amount of template used in the synthesis played an important role in the dimensionality of the resulting vanadoborate structures. A small amount of diethylenetriamine led to the formation of this first 3D vanadoborate framework, while an increased amount of diethylenetriamine resulted in vanadoborates with zero-dimensional (0D) and one-dimensional (1D) structures. SUT-6-Zn was proved to be an efficient heterogeneous precatalyst for the oxidation of alkylbenzenes.	Dec 2013
I11-High Resolution Powder Diffraction I19-Small Molecule Single Crystal Diffraction	Disorder in extra-large pore zeolite ITQ-33 revealed by single crystal XRD Leifeng Liu , Zheng-Bao Yu , Hong Chen , Youqian Deng , Bao-Lin Lee , Junliang Sun Crystal Growth & Design 13 (10) DOI: 10.1021/cg400880a Show Abstract ▼ Abstract: The single crystal of the extra-large pore zeolite, ITQ-33, was obtained and used to explore its crystal structure details. The ITQ-33 structure was found to be disordered with the columnar periodic building unit, explaining the morphology changes upon the different Si/Ge ratio, and the formation of the hierarchical structure from assembling of ITQ-33 nanofibers.	Aug 2013

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