Study on Electronic Structure and Optical Properties of S-doped ZnO Using First-Principles
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.
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