ⅲⅴ和ⅳⅵ纳米簇器件电子输运性质的第一性原理分析-first principles analysis of electronic transport properties of ⅲ ⅴ and ⅳ ⅵ nanocluster devices.docx

ABSTRACTNanoelectronic devices are expected to be one of the most promising candidates in the application of future electronic production due to their advantages of small size, low cost, low energy consumption and so on. The size of molecular device is so small (about several nanometers) that it may break the Moore’s law limit. Many materials have been reported can be used in molecular devices, such as C60, graphene and small organic molecules which are mainly organic materials. However, we put our focus on inorganic materials in this report. We investigate the geometric structures and transport properties of (GaAs)n, (InAs)n, (PbS)n and (PbSe)n (n=2-4) cluster-based junctions using the first-principles calculation based on density functional theory (DFT) combined with nonequilibrium Green’s function (NEGF).We obtain some interesting properties in our ca lculation. All the twelve molecularjunctions show metallic behavior in low bias voltage regions and then the currents begin to decrease when the voltage increases to some high point (about 2.0-2.6V) which give rise to the negative differential resistance (NDR) feature.In this report, we first briefly introduce nanoelectronics and nanoelectronic devices and then we outline the theoretical fundamentals of first-principles theory, Green’s function as well as the calculating method and process for transport properties. In the major part, we design some innovative molecular devices and study their transport properties. For the same kind of clusters with different number of atoms, we comparatively studied their transport properties. The mechanisms of the transport properties of all the nanocluster-based devices are proposed to provide theoretical support to the fabrication of practical functional molecular devices.The research in this program will open a door to the inorganic nanoelectronic devicesin the field of nanometer electronics. In addition, the investigation to these interesting junctions will offer some th