In recent years, charge transport in metal-organic frameworks (MOFs) has shifted into the focus of scientific research. In this context, systems with efficient through-space charge transport pathways resulting from pi-stacked conjugated linkers are of particular interest. In the current manuscript, we use density functional theory based simulations to provide a detailed understanding of such MOFs, which in the present case are derived from the prototypical Zn2(TTFTB) system. In particular we show that factors like the relative arrangement of neighboring linkers and the details of the structural conformations of the individual building blocks have a profound impact on band widths and charge transfer. Considering the helical stacking of individual tetrathiafulvalene (TTF) molecules around a screw axis as the dominant symmetry element in Zn2(TTFTB)-derived materials, the focus here is primarily on the impact of the relative rotation of neighboring molecules. Not unexpectedly, also changing the stacking distance in the helix plays a distinct role, especially for structures, which display large electronic couplings to start with. The presented results provide guidelines for achieving structures with improved electronic couplings. It is, however, also shown that structural defects (especially missing linkers) provide major obstacles to charge transport in the studied, essentially one-dimensional systems. This suggests that especially the sample quality is a decisive factor for ensuring efficient through-space charge transport in MOFs comprising stacked pi-systems.
Organic Zener Diodes: Tunneling across the Gap in Organic Semiconductor Materials
实现了反向击穿电压在-3 V ~-15 V范围内可精确调节而对正向电流-电压曲线无任何影响的有机齐纳二极管。这是通过以1纳米的精度控制pin二极管中的电荷耗尽区的宽度来实现的，而与掺杂浓度和本征层的厚度无关。击穿效应具有指数的电流-电压特性和弱的温度依赖性，这是由穿过邻近分子HOMO-LUMO能隙的隧穿机制解释的。实验数据证实了一个最小的哈密顿模型的方法，包括相干隧穿和非相干跳跃过程作为可能的电荷传输路径通过有效的器件区域。
Bottom Contact Metal Oxide Interface Modification Improving the Efficiency of Organic Light Emitting Diodes
溶液处理的有机发光二极管（OLED）的性能通常受到非均匀接触的限制。在这项工作中，我们引入含镍的溶液处理的金属氧化物（MO）的界面层插入铟锡氧化物（ITO）和聚（3，4-乙撑二氧噻吩）：聚（苯乙烯磺酸盐）（PEDOT：PSS），以改善底部电极接触的有机发光二极管使用聚（对苯乙炔）（PPV）衍生物超级黄色（SY）作为发光层。对于ITO/含Ni的MO/PEDOT：PSS底部电极结构，我们显示出增强的润湿性能，从而提高OLED器件的效率。使用Cu-Li共掺杂的尖晶石镍钴酸盐[（Cu-Li）：NiCo 2 O 4]实现了最佳性能，其中SY OLED的电流效率和发光效率分别比ITO和PEDOT：PSS之间没有含Ni的MO界面改性的标准器件获得的值增加了12%和11%。结果表明，优化后的ITO/（Cu-Li）：NiCo 2 O 4/PEDOT：PSS电极的空穴注入能力明显提高，而PEDOT：PSS电极的空穴注入能力明显增强。
Charge-transfer interfaces between metal and redox arylamine molecular films: As probed with anode interfacial engineering approach in single-layer organic diodes
Substituent-Controlled Reversible Switching of Charge-Injection-Barrier Heights at Metal/Organic-Semiconductor Contacts Modified with Disordered Molecular Monolayers
Observation of Anderson localization transitions in a two-dimensional conjugated metal-organic framework
Tianjin University（天津大学）；Key Laboratory of Organic Integrated Circuits, Ministry of Education（教育部有机集成电路重点实验室）；Tianjin Key Laboratory of Molecular Optoelectronic Sciences（天津市分子光电科学重点实验室）；Collaborative Innovation Center of Chemical Science and Engineering (Tianjin)（（天津）化工过程与先进制造国家重点实验室协同创新中心）；Center for Joint Quantum Studies（联合量子研究中心）；Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology（天津市低维材料物理与制备技术重点实验室）
Comparing charge transfer tuning effects by chemical substitution and uniaxial pressure in the organic charge transfer complex tetramethoxypyrene-tetracyanoquinodimethane
Self-organized Kagome-lattice in a metal-organic monolayer
我们成功地在表面合成金属有机共价配位网络与密集的可果美晶格的金属中心。在Mn中心的情况下，从头计算表明，在Ag（111）上的吸附单分子层具有严格的二维（2D）铁磁Kagome金属的所有特征。四羟基醌（THQ）和金属原子（M=Cu或Mn）共沉积在Ag（111）衬底上以构建良好有序的二维晶格M $_3$ C $_6$ O $_6$。通过扫描隧道显微镜（STM）、低能电子衍射（LEED）和X射线光电子能谱学（XPS）研究表面以优化生长条件如助熔剂和温度。通过密度泛函理论（DFT）计算，阐明了原子、电子和磁性结构的细节。XPS和DFT揭示了Cu的$^+$电荷状态和没有本地磁矩的铜有机网络。对于Mn-有机网络，我们发现电荷态Mn $^{2+}$和局部自旋S=5/2。电荷转移使Cu $^+$和Mn $^{2+}$电荷状态稳定。我们发现了M $_3$ C $_6$ O $_6$晶格的两种不同的变体。忽略小的自旋-轨道耦合的DFT计算显示狄拉克点，即在布里渊区的K点处与线性电子色散交叉的带。如果没有电荷转移，则该狄拉克点处于费米能级，但是如果确认Ag（111）表面上的Cu $_3$ C $_6$ O $_6$的电子掺杂，则该狄拉克点下降100 meV。我们预测一个孤立的M $_3$ C $_6$ O $_6$单层的磁耦合是短程和反铁磁的，导致高挫折在可果美晶格和自旋液体基态的趋势。在空穴从衬底转移…
First principal investigation of Structural optical and thermoelectric properties of hybrid organic-inorganic perovskite $[NH_3-(CH_2)_4-NH_3]CdCl_4$ compound
