Tailoring Bandgap of Perovskite BaTiO₃ by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study.
Tailoring Bandgap of Perovskite BaTiO₃ by Transition Metals Co-Doping for Visible-Light Photoelectrical Applications: A First-Principles Study.
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通过过渡金属共掺杂调整钙钛矿 BaTiO3 的带隙用于可见光光电应用：第一性原理研究
DOI：
10.3390/nano8070455
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发表时间：
2018-06-21
期刊：
影响因子：
--
通讯作者：
Lu X
中科院分区：
文献类型：
--
作者：
Yang F;Yang L;Ai C;Xie P;Lin S;Wang CZ;Lu X
采用基于密度泛函理论的第一性原理计算方法研究了V-M″和Nb-M″（M″为3d或4d过渡金属）共掺杂BaTiO 3的物理化学性质。计算结果表明，V-M″共掺杂比Nb-M″共掺杂更有利于窄禁带和提高可见光吸收。在纯BaTiO 3中，带隙取决于Ti 3d和O 2 p态的能级。适当的共掺杂可以通过引入与纯BaTiO 3的能级相互作用的新能级来有效地操纵带隙。最佳的共掺杂效果来自于V-Cr共掺杂体系，它不仅具有较小的杂质形成能，而且显著降低了带隙。详细分析了掺杂体系的态密度、能带结构和电荷密度分布，证实了V和Cr共掺杂的协同效应。研究结果不仅有助于理解元素掺杂的能带工程，而且对BaTiO 3可见光光电应用的实验研究具有有益的指导意义。
The physical and chemical properties of V-M″ and Nb-M″ (M″ is 3d or 4d transition metal) co-doped BaTiO3 were studied by first-principles calculation based on density functional theory. Our calculation results show that V-M″ co-doping is more favorable than Nb-M″ co-doping in terms of narrowing the bandgap and increasing the visible-light absorption. In pure BaTiO3, the bandgap depends on the energy levels of the Ti 3d and O 2p states. The appropriate co-doping can effectively manipulate the bandgap by introducing new energy levels interacting with those of the pure BaTiO3. The optimal co-doping effect comes from the V-Cr co-doping system, which not only has smaller impurity formation energy, but also significantly reduces the bandgap. Detailed analysis of the density of states, band structure, and charge-density distribution in the doping systems demonstrates the synergistic effect induced by the V and Cr co-doping. The results can provide not only useful insights into the understanding of the bandgap engineering by element doping, but also beneficial guidance to the experimental study of BaTiO3 for visible-light photoelectrical applications.
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影响因子：
3.7
作者：
Kresse, G;Furthmuller, J
通讯作者：
Furthmuller, J
影响因子：
2.7
作者：
Kako, Tetsuya;Yao, Weifeng;Ye, Jinhua
通讯作者：
Ye, Jinhua
DOI：
10.3390/nano7010020
发表时间：
2017-01-19
期刊：
Nanomaterials (Basel, Switzerland)
影响因子：
--
作者：
Li W;Wang G;Chen C;Liao J;Li Z
通讯作者：
Li Z
影响因子：
15
作者：
Kojima, Akihiro;Teshima, Kenjiro;Miyasaka, Tsutomu
通讯作者：
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影响因子：
3.7
作者：
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通讯作者：
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