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Dipoloma Project in Theoretical ChemistryModelling of Nonlinear Optical Organic Molecular MaterialsWhen a light is applied to a material, the interaction between the light and electrons in the material causes changes of the color and other properties of the light through it. Such phenomena are connected to the nonlinear optical (NLO) characteristics of the material. Materials with large NLO response have many important technical applications. For example, they can be used to make electro-optic devices, which can be used in optical switching, video transmission, optical detection of radar and phased-array radar, and information processing such as analog-to-digital conversion.
In recent years, organic NLO materials based on the assembly of organic chromophore molecules with large NLO response are being intensively studied. Compared with those made of traditional inorganic or semiconductor NLO materials, devices made of organic NLO materials are believed to have several significant advantages: larger NLO responses, ultrafast response times, exceptional bandwidth, and dramatically lower operating voltages. The NLO response of an organic bulk material is governed by the NLO response of the constituent molecular chromophores in it. Experimental studies of chromophore NLO response involve the synthesis of the chromophore and the measurement of its optical nonlinearities either in the isolated state or in a medium, or both. Such experiments are highly laborious and the facilities expensive. Therefore, theoretical modeling on the design an organic chromophore with large NLO response is of great importance in exploring organic NLO materials. The current project is to combine quantum chemistry calculations and molecular dynamics computer simulations to design organic molecular materials. The quantum chemistry calculations will be used in evaluating the NLO response at the individual chromophore level and in finding some chromophore structures with optimal NLO responses. The molecular dynamics simulations will be carried out to model the microscopic structure of a bulk material and to study the microscopic origin behind the macroscopic properties of the material. If you are interested in doing your diploma project at the Department of Theoretical Chemistry, or would like to have more information, you are welcome to contact us: Dr. Yaoquan
Tu: tu-at-theochem.kth.se |
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