The Structure And Photoelectric Properties Of Aluminum Doped Zinc Oxide Semiconductor

Because of its unique physical and chemical properties,ZnO has been widely used in the field of optoelectronic devices,sensing and catalysis,and has become one of the research hotspots.ZnO has wide bandgap,high exciton binding energy and excellent photoelectric properties.It is an important multifunctional material.In this paper,the first-principles calculation method based on density functional theory is used to study the geometrical structure and energy Band structure of ZnO,C-doped ZnO and Al / C co-doped ZnO were characterized.And reveal the microscopic mechanism of doping from the electronic level.People have done a lot of research work on zinc oxide semiconductor materials,and in theory and experiment have achieved certain results.However,there are some differences in the experimental results,and there is still some controversy on the theoretical explanation of the mechanism of material properties and origin.Therefore,there is still a need to further study the meaning of the study.In this respect,this study has some academic value.In this paper,the intrinsic zinc oxide material and the doped zinc oxide were calculated using the castep module in Material Studio.The unit cell model established in this paper is a 2 × 2 × 2 supercell.The optical and electrical properties of intrinsic zinc oxide and doped zinc oxide semiconductors were investigated using first principles.In the calculation of doped zinc oxide,three models of aluminum atom substitution of zinc atom,carbon atom instead of oxygen atom and aluminum carbon codoped were established respectively.The energy band structure,density of states,dielectric function and absorption coefficient of each model are analyzed.When the aluminum element is introduced,the direct band gap of the system decreases by 0.101 e V.The Fermi level shift of the zinc oxide after the doping of the carbon element.And the wavelength of ultraviolet absorption is shifted toward the short wave after the aluminum element is doped.At the same time,the ultraviolet absorption wavelength of aluminum and carbon is shifted toward the long wave.In addition,the incorporation of aluminum into zinc oxide and the incorporation of carbon into the zinc oxide resulted in the appearance of new absorption peaks in the low energy range.