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学术报告(20170813)Modelling electronic and structural properties of hybrid organic-inorganic materials
发布时间:2017-08-11

 

报告题目: Modelling electronic and structural properties of hybrid organic-inorganic materials
报告人: Dr. Keith Butler
报告人单位: Department of Chemistry, University of Bath, UK
报告时间: 2017年8月13日上午10点
报告地点: 国家光电实验室A区201房间
报告摘要:  
  Hybrid materials are the interface of the traditional fields of organic and inorganic chemistry. These materials have a fascinating array of tunable physical properties and have revolutionised fields such as optoelectronics, gas storage and photovoltaics. Understanding how the chemical interactions of the organic and inorganic components result in the emergent properties of the systems is at the forefront of rational design of these systems. For example, how does the frontier orbital overlap influence electrical conductivity in a metal organic framework (MOF), or how does the hydrogen bonding pattern determine the optical absorption in a hybrid halide perovskite? In this talk I will present recent modelling work that we have been performing using state of the art electronic structure and lattice dynamics calculations to understand these important questions. Density functional theory allows us to probe how the orbital overlap of frameworks is related to the electrical conductivity, providing a set of design principles to advance design of so-called electro-MOFs. Lattice dynamics calculations reveal the role of inter-molecular vibrations in determining the entropy and ultimately phase stability of dense hybrid systems, opening the intriguing possibility of using entropy as a design principle. The work is performed in close collaboration with experimental partners and is leading the way in understanding and rationally designing this fascinating emergent class of materials.

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