Nitrogen doping concentration influence on NaNbO3 from first-principle calculations

作者：Shi, Haifeng^*; Lan, Benyue; Zhang, Chengliang; Zou, Zhigang

来源：Journal of Physics and Chemistry of Solids, 2014, 75(1): 74-78.

DOI：10.1016/j.jpcs.2013.08.011

• Oxides
• X-ray diffraction
• Crystal structure
• Electronic structure

The nitrogen concentration effects on electronic band structures and photocatalytic performance of N-doped sodium niobate (NaNbO3) have been investigated by first-principles calculations based on density functional theory (OFT). At lower nitrogen doping levels, some localized N 2p states are formed above the valence band (O 2p) in N-doped NaNbO3, leading to the reduction of the photon transition energy in comparison to that of undoped compound. Under higher doping levels, the N 2p states mix with O 2p states and then move the top of valence band upward. Two possible mechanisms for increasing visible light absorbance in N-doped NaNbO3 are tentatively put forward according to the doping levels, which would be of importance in understanding and developing the visible-light-sensitive nitrogen-doped multimetal oxide.

• 出版日期2014-1
• 单位江南大学; 南京大学