利用基于密度泛函理论的第一性原理，研究了硫(S)掺杂纤锌矿氧化锌(ZnO)的能带结构、态密度和光学性质。结果表明：掺杂后晶格畸变，晶格常数随着掺杂量的增加而增大；S 原子掺杂减小了能带间隙，提高了电子跃迁的概率；进一步的光学性质计算发现，S 掺杂后吸收谱出现红移，且吸收谱峰值随掺杂量的增加而增大，提高了可见光和紫外光区域的光吸收。

The energy band structure, density of electronic state and absorption of S-doped wurtzite ZnO are investigated using first-principles based on density functional theory. These results indicate that the crystal lattice parameters increase with increasing doping ratio. Nevertheless, the electron mobility is enhanced as the band gap decreasing by S-doping. Optical properties further calculated show that, absorption spectrum shift to the red side after S-doping. Absorption spectrum peak increases with increasing of the S-doped amounts, so that the visible light and ultraviolet region of the light absorption are improved.