Dissertation > Excellent graduate degree dissertation topics show

First Principles Study of β-Si3N4 Materials

Author: PanHongZhe
Tutor: XuMing
School: Sichuan Normal University
Course: Condensed Matter Physics
Keywords: First principles Semiconductors Plane Wave Pseudo-potential Density function theory β-Si3N4 C-doping
CLC: O471
Type: Master's thesis
Year: 2006
Downloads: 346
Quote: 4
Read: Download Dissertation

Abstract


Density function theory is suitable for the multi-electron system by considering a single-electron system. The parameters such as binding energy、lattice constants、bulk modules calculated by density function theory of semiconductor and metal materials have shown to be in good agreement with the experimental results. As such, the first principles study of the condensed matter materials based on density function theory is being paid more and more attention. To date, a great deal of arithmetic based on density function theory, including LCAO-TB、OPW、PWP、LAPW and LMTO, etc., has been developed. With the development of the large、high-speed computers in recent years and report of a lot of experimental data, the first principles calculation has played a more and more important role in studying physical properties of materials and designing new types of materials.Silicon Nitride (Si3N4) has been widely applied in such fields as micro- electronics and optoelectronics as a promising ceramic material because of its excellent properties. Much work has been done to prepare silicon nitride by all kinds of CVD (Chemical Vapor Deposition). However, the electrical structure and optical properties of Si3N4 have not been investigated in detail by the first principles theory. On the other hand, to our knowledge, there are very few reports on the study of the C-doped Si3N4 to date.In this thesis, we calculated the electrical and optical properties ofβ- Si3N4 andβ- Si3N4: C by the first principles calculation based on PWP. The main research work is divided into two parts:

Related Dissertations

  1. Preparation and Photocatalytic Properties for Water Decomposition of Titanate Photocatalyst,O643.36
  2. The Study of Preparation and Photocatalytic Activity of TiO2 by Electrospinning,O614.411
  3. Study and Preparation of BaTiO3-based NTC Ceramic Thermistors,TQ174.1
  4. First- principles calculations of doped anatase titanium dioxide photocatalytic properties,O643.36
  5. Preparation of One-dimensional Nano TiO2 and Study on the Decolorization of Dyeing Wastewater,TB383.1
  6. First-Principles Studies of Blacl Phosphorus and LiMn2O4 as Electrode Material for Lithium Ion Batteries,TM912
  7. First-Principles Studies of Cathode Material LiMO2 （M=Co, Ni, Mn） of Lithium Ion Batteries,TM912
  8. Iron, lanthanum -doped nano TiO \u003csub\u003e 2 \u003c/ sub\u003e Preparation and photocatalytic properties,O614.411
  9. First-principles study of the structure and optical properties of the high-pressure alkali metal (Li, Na, K),O521.2
  10. Doped Modification and Application of Titania Photocatalyst,O643.36
  11. Preparation and Properties of Crystalline Glaze for Low Temperature and Fast Firing,TQ174.65
  12. Research on Luminescence of Nanoporous Glass Composite Materials,TB383.1
  13. The Study of Si Surface Adsorption and Magnetism of Si-Doped Defect in GaN,TN304.12
  14. Material Structure Design and Fabrication Technique of GaN Ultraviolet Photocathode,TN23
  15. First Principles Study on Electronic and Optical Properties of TiO2 Polymorphs,TN304.21
  16. Sol - gel preparation and properties of aluminum ion - doped zinc oxide films,TB383.2
  17. One-dimensional Core-shell Structured Multi-walled Carbon Nanotubes/Polyaniline Nanocomposites,TB383.1
  18. Preparation of PEDOT and Study on Electrochemical Performance,O633.5
  19. Study on Eu or Tb Doped Alkaline Earth Polysilicate Phosphors,O613.72
  20. First Principles Study of the Electronic Structure and Optical Properties of Doped LaAlO3,O614.331
  21. Preparation and Visible Light Catalytic Properties of C、N、F-doped TiO2 Nanoparticles,O643.36

CLC: > Mathematical sciences and chemical > Physics > Semiconductor physics > Semiconductive Theory
© 2012 www.DissertationTopic.Net  Mobile