Modelling of Hybrid Organic-Inorganic Materials

DIPC Seminars

Paul Bristowe, Dep Materials Science and Metallurgy, University of Cambridge
Donostia International Physics Center
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Modelling of Hybrid Organic-Inorganic Materials This talk illustrates some recent computational studies on the physical and chemical properties of a selection of hybrid organic-inorganic materials. Three systems are described: a hybrid perovskite1, a metal-organic framework2 (MOF) and a metal-CNT composite3. The study on the hybrid perovskite focuses on the effect of hydrogen bonding, octahedral tilting and chemical composition on the band gap. It is found that with a suitable choice of cations the band gap can be tailored so as to make hybrid perovskites suitable materials for solar cell applications. The MOF calculations focus on a particular Zn-based coordination polymer where it is shown that dispersion forces are important for stabilizing the structure and that the framework can readily adsorb CO2 molecules making it useful for carbon capture. The calculations on the metal- CNT composite examine the I-V characteristics of a SWCNT embedded in a Cu matrix and describe the effect of CNT orientation and chirality on the conductance and how it can be improved by coating the tube with a second metal. The computational methods used include dispersion corrected DFT, classical Monte Carlo, DFTB and the NEGF method for simulating ballistic transport. 1\. Lee, Jung-Hoon; Bristowe, Nicholas C.; Bristowe, Paul D.; Cheetham, Anthony K. Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3 CHEMICAL COMMUNICATIONS 51 6434-6437 (2015) 2. Chang, Bor Kae; Bristowe, Paul D.; Cheetham, Anthony K.Computational studies on the adsorption of CO2 in the flexible perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate PHYSICAL CHEMISTRY CHEMICAL PHYSICS 15 176-182 (2013) 3\. Ghorbani-Asl, Mahdi; Bristowe, Paul D.; Koziol, Krzysztof A computational study of the quantum transport properties of a Cu-CNT composite PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17 18273-18277 (2015)