Dissertation > 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

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
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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 .

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