期刊论文

Liu, Q.(qjliu@ynu.edu.cn)

英文

半导体学报

1674-4926

2010

31

3

032001

10.1088/1674-4926/31/3/032001

Project supported by the National Natural Science Foundation of China （No.50862009）, the New Century Excellent Talents in University of Ministry of Education, China （No. NCET-04-0915）. The authors would like to thank the High Performance Computer Center of Yunnan University for providing software and hardware support in our calculations.

本校为其他机构

Crystal structures, electronic structures and optical properties of nitrogen and ytterbium doping anatase TiO2 were calculated by first principles with the plane-wave ultrasoft pseudopotential method based on the density functional theory. The calculated results show that the octahedral dipole moments in TiO2 increase due to the changes in lattice parameters, bond length and charges on atoms, which is very effective for the separation of photoexcited electron-hole pairs and the improvement of the photocatalytic activity of TiO2. The interband t...

Crystal structures,electronic structures and optical properties of nitrogen and ytterbium doping anatase TiO_2 were calculated by first principles with the plane-wave ultrasoft pseudopotential method based on the density functional theory.The calculated results show that the octahedral dipole moments in TiO_2 increase due to the changes in lattice parameters,bond length and charges on atoms,which is very effective for the separation of photoexcited electron-hole pairs and the improvement of the photocatalytic activity of TiO_2.The interband tra...