Density functional theory based first-principle calculation of Nb-doped anatase TiO2 and its interactions with oxygen vacancies and interstitial oxygen.
作者： Hideyuki Kamisaka , Taro Hitosugi , Takahiro Suenaga , Tetsuya Hasegawa , Koichi Yamashita
DOI: 10.1063/1.3157283
关键词:
摘要: The structure and electronic properties of Nb-doped anatase (TNO) were studied from first principles using the density functional theory based band method. Four independent types unit cells studied; i.e., pure anatase, with Nb dopant at Ti sites (Nb(Ti)), either interstitial oxygen (O(i)) or vacancies (V(O)). In addition, a cell Nb(Ti) O(i), V(O) investigated to clarify role nonstoichiometry in TNO. From calculated results, importance adjacent Nb(Ti)-V(O) Nb(Ti)-O(i) structures was pointed out, experimental observation relationship between conductivity rationalized. shape impurity states found these used comprehend carrier concentration charge state dopant. changes lattice constants supported existence as well. On contrary, simple did not show significant properties, other than emission an electron conduction band. A stabilization observed compared V(O). possibility essential this electric discussed. formation by O(2) gas annealing discussed statistical mechanics. Gibbs free energies for O(i) atoms TNO that molecules phase. analysis qualitatively consistent behavior under assumption structures.
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