The Study About Point Defect And Optical Properties Of Indium Oxide

Indium oxide with wide gap is a multifunctional semiconductor materials,which has applied in many areas.Indium oxide films show high electrical and high transparency,which has been applied in OLED display,flat-panel display,thin film solar cells and the like.Indium oxide is a new type of materials with good sensing properties and it was used in the gas sensor.In a word,indium oxide show good properties of high forbidden band width,high saturated electron drift velocity,small dielectric constant,high breakdown electric field strength,thermal conductivity,high resistance to radiation,and strong chemical stability,etc,which is suitable for production of anti-radiation,high frequency,high power,high integration density of electronic components.Indium oxide is a top research materials,which also can applied in light emitting diode,semiconductor lasers,etc.The research about indium oxide in experiment show that In₂O₃ crystals of different preparation methods have different optical properties.Former research attribute this phenomenon to oxygen vacancy or indium vacancy in preparation of the crystal.The most theory research about the physical properties of indium oxide is based on DFT,which result in obvious difference of experiment values.In addition,the research about point defect and the mechanism of optical transition and transparent electrode is not clear.The point defect in indium oxide is studied and the mechanism of optical transition and transparent electrode is studied by the method of G₀W₀+BSE.The thesis consists of six sections: the research background of In₂O₃ crystal?chapter 1?;Theoretical basis?chapter 2?;The defect research of indium oxide?chapter3?;The research about indium oxide of different calculation methods?chapter 4?;The study about the mechanism of optical transition and transparent electrode and the optical properties of indium oxide?chapter 5?,Conclusion?chapter 6?.Section one: The research background including the basic properties of In₂O₃,The preparation method of the In₂O₃ crystal,the current research of In₂O₃,and the purpose and the main works of this thesis is introduced.Section two: The theory of the density function theory?DFT?and many-body perturbation theory?MBPT?and the software of Vienna ab initio simulation package?VASP?and WANNIER90 are introducedSection three: The defect formation energy of indium oxide is calculated by VASP and the point defect and defect pair is studied.Section four: The electric structure of indium is calculated of using GGA,GGA+U,HSE06 method by VASP.Then the G₀W₀ approximation is emploied on the former results,and make a comparison of their resultsSection five: The optical properties including absorption spectrum and the mechanism of optical transition and transparent electrode are studied by HSE06+G₀W₀methodSection six: Conclusion...