$π$ -碘化物分子间相互作用对锡（IV）碘化物半导体配合物电子性质的影响
Influence of $π$-iodide intermolecular interactions on electronic properties of tin(IV) iodide semiconducting complexes
摘要：
以锡为中心的配位化合物[SnI 4 {（C6 H5）3 PO}2]、[SnI 4 {（C6 H5）2SO}2]和[SnI 4（C5 H5 NO）2]作为分子半导体是本文研究的重点。这是一类新型的杂化半导体材料，其中无机核（SnI 4）的光电性能通过有机配体来调节。价带位于分子的无机部分，而导带由碳基轨道组成。这表明氢键的重要性，其中碘原子起受体的作用。碘原子和芳环之间的弱分子间相互作用在能带结构的形成中是必不可少的。这些物质形成橙红色晶体，可溶于大多数有机溶剂。它们的半导体性质的解决实验通过光电压测量，以及理论上，使用DFT和半经验的方法。
英文摘要：
Coordination compounds with tin centre surrounded by both organic and inorganic ligands ([SnI4{(C6H5)3PO}2], [SnI4{(C6H5)2SO}2] and [SnI4(C5H5NO)2]), acting as molecular semiconductors are in the spotlight of this article. This is a new class of hybrid semiconducting materials where optoelectronic properties of inorganic core (SnI4) were tuned by organic ligands. The valence band is located at inorganic part of the molecule while the conduction band is made of carbon-based orbitals. This suggests a great importance of hydrogen bonds where iodine atoms play the role of an acceptor. Weak intermolecular interactions between iodine atoms and aromatic rings are essential in a band structure formation. These materials form orange-red crystals soluble in most of organic solvents. Their semiconducting properties are addressed experimentally via photovoltage measurements, as well as theoretically, using DFT and semiempirical approaches.
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