Synthesis Of N-doped ZnO Nanowires And Theoretical Calculation Of Its Optical Properties Based On Materials Studio Software

With the advancement of science and technology, nanotechnology has been widely used. Because of ZnO nanometer semiconductor materials with unique physical and chemical properties, recently many researchers have paid close attention to it. But at present the various methods of preparation of ZnO semiconductor nanometer materials are generally rendered conductive properties of N type, P type ZnO is not solved. A semiconductor material can reach the practical application are the basic requirements for materials to be able to facilitate the realization of the N type and P type conductive properties. In order to make better use of the new ZnO semiconductor materials, semiconductor materials to expand the ZnO application field, the worldwide scientific researchers are going to study about how to solve the ZnO semiconductor material P type doping modification problem, as soon as possible to achieve ZnO semiconductor materials and device applications.In order to solve this problem, first this thesis in the experiment was carried out in N doped ZnO preparation and optical properties of research work, trying to from the point of the experiment to solve the ZnO nanometer line P type doping modification problem. On the basis of experiment, this paper also uses MS software, from a theoretical point of view of N atoms into the crystal structure of ZnO, N-doped ZnO crystals by electron energy loss spectroscopy and optical properties, from theoretic calculation and analysis of nanometer ZnO material N type and P type conductive properties and structure for the the intrinsic defects of crystal structure, optical properties.This thesis mainly carried out the following work:(1) First introduced the ZnO nanometer semiconductor material crystal structure, properties and research development present situation, introduced the application in the structure of the intrinsic defects, and the semiconductor doping modification technology and MS calculation in detail.(2) Using chemical vapor deposition reaction for ZnO (99.99%) powder and a graphite powder (99.99%) as reactant, pass into the high pure NH3of N-doped source, in the Si (111) substrate surface preparation of N-doped ZnO nanowire arrays. And the use of experimental instruments and X ray diffraction (XRD), scanning electron microscopy (SEM) on experimental results of characterization, and the electron energy loss spectroscopy. experimental data.(3)The focus of this thesis is to introduce the MS software,.According to the known space group types, parameters of crystal structure and element type to create a ZnO crystal structure use of the Materials Visualizer module, the CASTEP module was simulated to get the electron energy loss spectrum and optical properties of N-doped ZnOFinally, it is the most important part of this thesis, the experimentally obtained N-doped ZnO nanowires by electron energy loss spectroscopy and MS software construction of electron energy loss spectra are compared, determine the use of software simulation is correct, and analyz the reason of the errors and the improved method and extended the MS software to other areas of application.