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采用基于密度泛函理论(DFT)的第一性原理平面波超软赝势(USPP)法,在广义梯度近似(GGA)下计算了本征β-Ga2O3和Si掺杂β-Ga2O3的能带结构、电子态密度、差分电荷密度和光学特性.在蓝宝石衬底(0001)晶面上用脉冲激光沉积(PLD)法制备了本征β-Ga2O3和Si掺杂β-Ga2O3薄膜,测量了其吸收光谱和反射光谱.Si掺杂后β-Ga2O3的整个能带向低能端移动,呈现n型导电性,光学带隙增大,吸收带边蓝移,反射率降低.计算结果与相关实验结果完全符合.
The energy band structure of intrinsic β-Ga2O3 and Si-doped β-Ga2O3 was calculated by generalized gradient approximation (GGA) using the first-principle plane wave super soft pseudopotential (DPSP) method based on density functional theory , Electronic density of states (DOS), differential charge density and optical properties, intrinsic β-Ga2O3 and Si-doped β-Ga2O3 thin films were prepared by pulsed laser deposition (PLD) on sapphire substrate Spectral and reflection spectra of Si-doped β-Ga2O3 after the energy band to the low-end mobile, showing n-type conductivity, the optical bandgap increases, the absorption band edge blue shift, the reflectivity decreases.The calculation results and the relevant experimental results completely meets the.