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The Investigation of Oxygen Vacancy and Its Influence on Optical Properties in ZnO

Author: WangLiNa
Tutor: FangXiaoYong
School: Yanshan University
Course: Condensed Matter Physics
Keywords: ZnO Oxygen vacancy First-principles calculations Optical conductivity Scattering mechanisms Polarization mechanism
CLC: O614.241
Type: Master's thesis
Year: 2011
Downloads: 151
Quote: 0
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Abstract


ZnO is a multifunctional oxide materials have excellent performance in various fields of optoelectronics, piezoelectric , thermoelectric , ferroelectric , ferromagnetic , especially as a wide band gap semiconductor optoelectronic materials , ZnO with its excellent photoelectric the performance is being more and more attention of researchers . Zinc oxide due to the production process and other reasons , the inevitable presence of oxygen vacancies and interstitial zinc intrinsic point defects . Vacancy defects are one of the more important form of defects in the semiconductor material , which by producing deep level trapping carrier , thus affecting the performance of the semiconductor . Further, since the presence of a vacancy , a large number of carriers is formed simultaneously with the interaction between the other defects have a certain impact on the nature of the material . The paper for the purpose of the study of oxygen vacancies on the optical properties of ZnO , the ultra-soft pseudopotential plane-wave method based on the first principles of the density functional theory , structure and optical properties of ZnO materials with aerobic vacancy . The main contents are as follows: Firstly, the band structure and the density of states with cardio vacancy of zinc oxide , and found that the emergence of the oxygen vacancies so that the forbidden bandwidth of the model becomes large , by contrast with the literature data , it is confirmed thesis calculated reliability. Secondly, the paper analyzes the photoconductive zinc oxide with aerobic vacancy spectrum and its scattering mechanism . By comparison with zinc oxide eigenstates results found that the emergence of oxygen vacancies makes the model conductivity peaks widens peak reduction . At the same time , a new peak in the low energy direction , through theoretical analysis and quantitative calculation shows that : ionized impurity scattering is caused by changes in the conductivity of zinc oxide , zinc oxide in a high concentration of oxygen vacancies , which reveals a high concentration of oxygen vacancies the impact of changes in the conductivity in the positively charged state state . Finally, the thesis of the dielectric constant and its polarization mechanism . Through the analysis of the dielectric function show that oxygen vacancies to the dielectric constant blue shift ( move) to the high-energy direction , peak increase phenomenon, electronic displacement polarization is the change of the dielectric function , and thus that the electronic displacement polarization oxygen vacancies affect the dielectric function changes .

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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
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