中文摘要：

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.

英文摘要：

By using the first-principles ultra-soft pseudo-potential （ USP ） approach of the plane-wave based upon density functional theory （DFT）,the energy band structure,electron density of states,difference in charge density and optical properties of the intrinsic β-Ga2 O3 and Si-doped β-Ga2 O3 were calculated under generalized gradient approximation （GGA）. The intrinsic β-Ga2O3 and Si-doped β-Ga2O3 films were deposited on sapphire （0001） substrates by pulsed laser deposition （PLD）,the optical absorption spectra and reflectance spectra were measured. The results showed that the whole energy band moved to the low energy side,the conductivity was n-type,the optical band gap increased,the absorption edge shifted to short wavelength,and the reflectivity decreased. The calculation results are consistent with experimental data.