Si掺杂β-Ga2O3的第一性原理计算与实验研究

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-Ga2O3 and Si-doped β-Ga2O3 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.%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.