Dissertation > Excellent graduate degree dissertation topics show

Influence of Doping Effect on Zinc Oxide by First Principles Studies

Author: WangYi
Tutor: LiYouYong
School: Suzhou University
Course: Materials Science
Keywords: ZnO Doping effects Density functional theory Synchrotron Radiation Nanomaterials
CLC: O614.241
Type: Master's thesis
Year: 2011
Downloads: 47
Quote: 0
Read: Download Dissertation

Abstract


Zinc oxide (ZnO) has excellent optical and electrical properties , has aroused great attention because of its broad application prospects . The doped elements is to change its inherent nature , an effective way to improve application performance . We study the transition elements doped zinc oxide doping effects , the use of density functional theory (DFT) calculation results showed that zinc oxide doped with transition elements , B4 structure to B1 structural phase transition pressure to reduce , to get this result with synchrotron radiation in situ high - voltage X-ray powder diffraction results . The main contents are as follows : (1 ) using the generalized gradient approximation (GGA) functionals ZnO wurtzite structure ( B4 ) , sphalerite structure ( B3 ) , rocksalt structure (B1) , the geometry of the lattice parameters , band structure , electronic structure, different pressure on the electronic structure of the system ZnO phase transition pressure - enthalpy curves derived the B4 structure with B1 structure between the structure and B3 of B4 , B1 and B3 structure the phase transition pressure. (2 ) the use of density functional theory ( DFT ) and systematic research that may exist in the the ZnO phase transition process transition state intermediate phase from the pressure - enthalpy curve for the transition elements Mn - doped ZnO system , we transition state intermediate phase is based on the system Mn-doped ZnO phase transition , and combined with the middle of the transition state structure elaborated Mn doping effect of ZnO materials and Mn-doped ZnO system computer simulation results can reasonable theoretical basis for the growth of the experiments and materials synthesis . (3) by first-principles calculation of Co doped ZnO phase transition from doping on the phase transition pressure momentum barrier transition state density, volume expansion rate study , found that the doping effect of ZnO the influence order : B1 LT ; Intermediate tetragonal LT ; Intermediate hexagonal, LT strongly associated effects caused for Mn or Co ; B4 (4 ) , we use the DFT U calculated Mn-doped ZnO phase transition , DFT U computing results and consistent with the results of the calculation of the DFT .

Related Dissertations

  1. Investigations of Structure and Glass Forming Abilty of Amorphous Alloys,TG139.8
  2. Study on the Chimisorption Removal of FCC Gasoline Sulfur Compound,TE624.55
  3. Preparation, Characterization and Application of Prussian Blue Composite Nanomaterials,TB383.1
  4. Density Functional Theory Calculation on Principle Vitamin Eliminating Free Radicals,TS201
  5. A Study for Structure and Properties of OsnN0, ± (n=1-6) Clusters,O641.1
  6. Fabrication, Defect Manipulation and Optical Properties of ZnO Hybrid Materials,TB33
  7. Hydrogen Evolution Process of Water Electrolysis Assisted by TiO2 Nanotubes and TiO2/ZnO Nanorodes Assembled on Ni Substrate,TQ116.21
  8. Research of ZnO Thin Films for SAW Resonator,TN304.055
  9. The Exploration on Electroluminescence of ZnO Thin Films,O484.41
  10. Theoretical Studies on I-V Properties of Organic Molecular Junctions,O561
  11. Synthesis of ZnO Crystals by Chemical Vapor Transport Method,O484.1
  12. Density Functional Theory Study for the Charged Hard Sphere Fluids,O414.1
  13. Preparation, Characterization and Photocatalytic Properties of a Novel Nano-ZnO,X703.1
  14. Hydrothermal/solvothermal Synthesis, Characterization and Performance Research of Transitional Metal-based Micro-/nano- Materials,TB383.1
  15. Hydrothermal Preparation and characterization of nano - ZnO and yttrium aluminum garnet,TB383.1
  16. The Study about Bottle-shaped and Rod-like Nano ZnO Photo-catalytic Different Soluble Dyes,TB383.1
  17. Preparation and Luminescence Properties of SnO2 Nano-materials and Eu3+-doped SnO2 Nano-Particles,TB383.1
  18. Synthesis of Gold Nanocluster and Silver Nanofiber and Its Application in Biomedicine,TB383.1
  19. One-dimensional Core-shell Structured Multi-walled Carbon Nanotubes/Polyaniline Nanocomposites,TB383.1
  20. Controllable Preparation of Metal and Metal Oxide Nano Materials by Multi-phase System,TB383.1
  21. A Study of High-Pressure Behavior of β-HMX,TQ560.1

CLC: > Mathematical sciences and chemical > Chemistry > Inorganic Chemistry > Metal elements and their compounds > Section II group metal element and its compounds > The zinc Vice family (Ⅱ B group metal elements ) > Zinc Zn
© 2012 www.DissertationTopic.Net  Mobile