本 科 毕 业 设 计 (论 文)
摘 要
离子刻蚀 党史文苑由于砷化镓具有禁带宽度较宽，载流子迁移率较高等优良的特性。它己经成为用途最广泛、生产量最大的化合物半导体材料。本论文基于密度泛函理论的支撑下的第一性原理的方法，采用广义梯度近似的方法，materials studio软件中的CASTEP仿真分析模块，来计算分析砷化镓的结构和特性:包括晶体结构禁带宽度，态密度，分波密度，介电函数，能量损失谱，折射率，吸收系数。计算结果表明砷化镓是直接带隙半导体材料，导带底和价带顶位于布里渊区G点，禁带宽度为0.572eV，与查文献数据中国才吧
(禁带宽度为1.424eV)renderman，可以发现该计算值偏小，误差为59.8%。这是由于我们采用的是密度泛函理论。在光学性质计算分析中，它的理论结果基本和实验值一致。这些计算结果为后续实验提供理论依据。 关键词：GaAs；第一性原理；晶体结构；电子结构；光学特性
Abstract王带狗肉上节目
世界田径锦标赛Since gallium arsenide has a wide bandgap width,carrier mobility is higher and so excellent. It has become the most versatile,most productive compound semiconductor material. Because of the first-principles method under the support of density functional theory,this paper uses the method of Generalized gradient approximation，the CASTEP simulation analysis module in materials studio software to calculate and analyze the structure and characteristics of gallium arsenide: Including the crystal structure forbidden band width,state density,sub-wave density,dielectric function,energy loss spectrum,refractive index,absorption coefficient.The results indicate that gallium arsenide is a direct bandgap semiconductor material.The conduction band bottom and the valence band are located at the G point of the Brillouin zone. The forbidden band width is 0.572,and the literature data (forbidden band width is 1.424eV) can be found. The calculated value is too small and the error is 59.8%. This is because we are using density
functional theory. In the calculation and analysis of optical properties,its theory results are similar with the experimental values. These calculations provide a theory basis for subsequent experiments.
Keywords：GaAs;first - principle;Crystal structure;electronic structure;optical properties
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