Ni、Cu、Pt掺杂改性锐钛矿相TiO_2原理的全势线性缀加平面波法分析

ANALYSIS ON ELECTRONIC STRUCTURE OF ANATASE TiO_2 DOPED WITH Ni,Cu,Pt UTILIZING THE FULL-POTENTIAL LINEARIZED AUGMENTED PLANE-WAVE METHOD

利用基于密度泛函理论(DFT)的全势线性缀加平面波(FP-LAPW)法,计算并比较Ni、Cu、Pt掺杂前后锐钛矿相TiO2晶体的能隙和电子态密度.计算结果表明,Ni、Cu、Pt掺杂后TiO2的带隙分别为1.33、1.87和1.17 eV,相对于未掺杂的锐钛矿相TiO2(带隙为2.30 eV)都有明显的变窄,因而使吸收光谱红移.对于相同剂量的掺杂,同周期的Ni比Cu的掺杂效果更明显,同副族的Pt比Ni的掺杂效果更明显.

The energy band structure and electronic state density of anatase titania with substitutional dopants of Ni, Cu and Pt and vacancy were investigated by first principle calculations utilizing full-potential linearized augmented plane-wave （FP-LAPW） method based on density functional theory （DFT）. Calculation, with approximation value of generalized grads （GGA）, manifests that the energy bandgap of Titania crystals doped with Ni, Cu and Pt become narrower, resulting in a remarkable red-shift in absorption spectrum. On the same dose of implantation, titania doped with Ni embodies more obviously positive result than Cu but less than Pt.