N、C共掺杂锐钛矿相TiO2电子结构和光学性质的第一性原理研究

采用基于密度泛函理论的平面波超软赝势方法，研究了N和C原子分别单掺杂和双掺杂锐钛矿TiO2的形成能、晶体结构、电子结构和光学性质。计算结果表明：原子替位掺杂后体系晶格发生畸变；C替位掺杂更倾向于替代Ti位，而非O位；替位掺杂使TiO2光吸收带边发生了明显红移，且在可见光区域的吸收效率明显增加，大大提高了光催化效率。与单掺杂比较发现，N、C双掺杂红移现象更加明显，为较好的掺杂改性方式。

Density function theory study on the electronic structure and optical property of anatase TiO2 codoped with N and C

The formation energy, crystal structure, electronic structure and optical properties of C, N, and (C,N)-codoped anatase TiO2 are calculated based on the density functional theory of plane-wave ultrasoft pseudoptential. The results indicate that, due to doping of the C and N atoms in anatase TiO2, the lattice distorts obviously. The substitution of C tends to Ti site while all the substitutions lead to the red shift of the optical absorption edge and increasing of the coefficient of light absorption, thereby further increases the photocatalytic activity under visible-light irradiation. Due to the significant red shift and coefficient of light absorption, (C, N) codoped TiO2 is one best choose of the capabilities improvement.