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The Research on Transport Properties of Molecular Devices

Author: QiuMing
Tutor: ZhangZhenHua
School: Changsha University of Science and Technology
Course: Condensed Matter Physics
Keywords: First-principles Density functional theory Non-equilibrium Green's function method Current - voltage characteristics
CLC: O469
Type: Master's thesis
Year: 2010
Downloads: 57
Quote: 0
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Abstract


First, we briefly introduce the overview of the development of molecular devices , research methods and theoretical basis . Then we use the local atomic orbital density functional theory - based and non-equilibrium Green's function method to study the electronic transport properties of the carbon chain of seven common functional groups adsorbed NO 2 , CN, CHO, Br C 6 H 5 to C 5 H 4 N and NH 2 sensitivity to this side of the transport is due to the adsorption of the group so that the intrinsic channel is strongly inhibited carbon chain population changes reduced delocalization and resonance molecular orbital , HOMO and the LUMO level change caused. Then, we used the same method to study the electron transport properties of the switching device of simple organic molecules sandwiched between two gold electrodes composed by three benzene rings . Distribution and HOMO transmission eigenstates analysis Wei Buli zone , two transmission spectrum , the transmission coefficient can be seen , the middle benzene molecules along the X or Y axis rotation caused atomic orbitals delocalized sexual enhancement result significant switching behavior of the most fundamental reason ; energy calculations at the same time , our system can be excited by the energy or mechanical manipulation to achieve steady-state and metastable interchangeable . Our findings suggest that the molecular switch that has the potential application of prospects , and may provide for the design of ultra - small molecule nanodevices . Finally, we study the equilibrium conductance properties cyclobutene and single atoms sandwiched between gold electrodes by the benzene ring , a simple resonant tunneling system . Non-metallic impurities , our system shows very obvious Conductivity Properties . The system has a potential advantage for the modulation of the transport properties of molecular electronic devices . We also compared the double molecular devices without impurities and impurities in different positions at the rectifying characteristics . The results showed that the different positions of a single atom impurities can be strengthened and weakened , or reverses its rectifying behavior .

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