使用阳离子-阴离子共掺杂调节BaTiO3的电子结构以增强光催化性能：一项第一性原理研究,New Journal of Chemistry

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使用阳离子-阴离子共掺杂调节BaTiO3的电子结构以增强光催化性能：一项第一性原理研究
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2021-4-3 , DOI: 10.1039/d1nj00283j
Yumeng Fo _{1,

2,

3,

4} , Yanxia Ma _{1,

2,

3,

4} , Hao Dong _{4,

5,

6,

7} , Xin Zhou _{1,

2,

3,

4}

Affiliation

发现与阳离子和阴离子共掺杂是定制半导体基光催化剂的电子结构的有效方法。在这项工作中，已经对宽带隙的BaTiO ₃进行了系统的杂化密度泛函研究，并掺入了TM和X（TM = V，Nb，Ta，Mo和W，X = N和C），目的是改善其在可见光照射下对水分解的光催化活性。发现富氧条件对于（TM + X）掺杂的材料的合成更有利，并且在这些条件下，共掺杂的BaTiO ₃的形成能甚至低于TM-单掺杂体系的形成能。BaTiO _3的变形较小晶体结构对应于（TM + X）掺杂体系的更有利的形成。发现钝化共掺杂是有利的，因为它有效地减小了带隙，而不会遇到在相关的单掺杂系统中观察到的任何局部杂质状态。所有共掺杂系统的能带排列位置都很好，可以实现水的光氧化和光还原。发现有七个调查的系统的带隙小于3 eV。其中，已发现包括Mo和W的钝化共掺杂体系对于缩小带隙（E _g在1.55–2.16 eV的范围内），增加光致载流子的迁移率以及改善BaTiO ₃的光催化活性最有效。在可见光下。这些材料是在可见光照射下用于整体水分解的有前途的光催化剂，并且迫切需要进一步的实验研究以探索其在光催化领域中的潜在应用。

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Tuning the electronic structure of BaTiO3 for an enhanced photocatalytic performance using cation–anion codoping: a first-principles study

Codoping with cations and anions is found to be an effective approach to tailor the electronic structures of semiconductor-based photocatalysts. In this work, a systematic hybrid density functional study has been carried out for BaTiO₃ with a wide bandgap, codoped with TM and X (TM = V, Nb, Ta, Mo and W, X = N and C), with the objective of improving its photocatalytic activity for water splitting under visible light irradiation. Oxygen-rich conditions are found to be more favorable for the synthesis of the (TM + X)-codoped materials, and under these conditions, the formation energy for the codoped BaTiO₃ is even lower than that of the TM-monodoped system. A smaller deformation of the BaTiO₃ crystal structure corresponds to a more favorable formation of (TM + X)-codoped systems. Passivated codoping is found to be advantageous because it effectively reduces the band gap without encountering any localized impurity states observed in the related monodoped systems. The band alignments for all the codoped systems are well positioned for the feasibility of both photooxidation and photoreduction of water. It is found that there are seven investigated systems with bandgaps smaller than 3 eV. Among them, passivated codoped systems including Mo and W have been found to be the most effective for narrowing the bandgap (E_g is in the range of 1.55–2.16 eV), increasing the mobilities of photoinduced carriers and improving the photocatalytic activity of BaTiO₃ under visible light. These materials are promising photocatalysts for overall water splitting under visible-light irradiation and further experimental investigations are highly demanded to explore their potential applications in the photocatalytic field.

更新日期：2021-04-22

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