带隙
材料科学
兴奋剂
电子结构
半金属
电子能带结构
价带
可见光谱
电子波段
价(化学)
分解水
直接和间接带隙
混合功能
光催化
光电子学
密度泛函理论
原子物理学
凝聚态物理
化学
计算化学
催化作用
物理
有机化学
生物化学
作者
Yanyu Liu,Wei Zhou,Ping Wu
摘要
A systematic study has been carried out to research the effect of Ta monodoping and (Ta, N)-codoping on the electronic structure and optical properties of SrTiO3. The results indicate that the incorporation of N into the SrTiO3 lattice is in favor of the substitution of Ta at a Ti site, which is the most favorable structure with respect to both the energetic stability and high photocatalytic activity. Furthermore, the carrier recombination centers induced by Ta monodoping are passivated in the (Ta, N)-codoped SrTiO3 system with Ta at a Ti site. Simultaneous incorporation of N and Ta results in a band gap decreasing about 0.7 eV due to the appearance of the new states hybridized by N-p states with the O-p states above the valence band. The band alignment verifies that the (Ta, N)-codoped SrTiO3 simultaneously meets the criteria of band-edge energetic positions and band gap for the overall water splitting under visible light.
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