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采用基于密度泛函理论(DFT)框架下广义梯度近似平面波超软赝势法,计算了闪锌矿型GaX(X=P,As,Sb)的电子结构和光学性质。计算结果表明:GaP属于间接带隙半导体,GaAs和GaSb属于直接带隙半导体,禁带宽度分别为1.629 eV、0.612 eV和0.079 eV。经带隙校正后,计算得到闪锌矿型GaX(X=P,As,Sb)的复介电函数、复折射率、反射光谱和吸收光谱。随着X原子序数的增加,出现了明显的带边红移现象,为闪锌矿型GaX(X=P,As,Sb)的应用提供了理论依据。
The electronic structure and optical properties of the sphalerite GaX (X = P, As, Sb) were calculated by using the super-soft pseudopotential method based on the generalized gradient approximation plane wave theory in the framework of the density functional theory (DFT). The calculated results show that GaP belongs to the indirect bandgap semiconductor, and GaAs and GaSb belong to direct band gap semiconductors. The forbidden band widths are 1.629 eV, 0.612 eV and 0.079 eV, respectively. After band gap correction, the complex dielectric function, complex refractive index, reflection spectrum and absorption spectrum of zinc blende GaX (X = P, As, Sb) were calculated. With the increase of X atomic number, obvious band edge redshift appears, which provides a theoretical basis for the application of sphalerite GaX (X = P, As, Sb).