Kungl. Tekniska Högskolan

Royal Institute of Technology
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Dipoloma Project in Theoretical Chemistry

Design of Single Molecular Electronic Devices

How small can a computer be? In 1965 Gordon Moore, one of the founders of Intel, stated the empirical fact that the number of transistors on a chip doubles about every two years. This prediction has been largely correct even until today. The increase of numbers of devices on a chip corresponds to the reduction in size of each device. The miniaturization is now beginning to approach length scales so small that quantum phenomena no longer can be ignored and the effects of defects can be quite severe. Furthermore, the price per device is becoming more and more costly, making it necessary to look for alternative approaches for the design and manufacture of future electronic devices. The molecule, the smallest stable quantum system, has thus become the major candidate for the future electronics. Over the years, different molecular devices have been fabricated in different laboratories in the world. However, there is still long way to go to use molecular devices in real applications. Many factors that can influence the performance of a molecular device have not been well understood yet, for which theoretical simulations can thus play a significant role.

What have we contributed to the field? In recent years, we have developed a robust first principles method that can accurately describe electron transport of a single molecular electronic device. In comparison with the experiments, calculations can tell how an electron transports from one electrode to another, what the molecular conformation is, why the same molecule can behave differently in different devices, how to functionalize a molecular device etc.

What can you do? You can learn the basic theory about electronic transport and the corresponding computational methods. You will then join one or two on-going research projects to design or to characterize certain molecular devices. It could be a pure organic molecular device, or carbon nanotubes based device, or a biological molecular device.

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:

Prof. Yi Luo
luo-at-theochem.kth.se
08-5537 84 14
http://www.theochem.kth.se/~luo

webmaster-at-theochem.kth.se