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Improving photocatalytic properties of SrTiO3 through (Sb, N) codoping: a hybrid density functional study

机译：通过（Sb，N）共掺杂改善SrTiO3的光催化性能：混合密度泛函研究

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摘要

A systematic study using hybrid density functional theory has been carried out to investigate the synergistic effect of Sb and N doping on the photocatalytic properties of SrTiO3 under visible light. The calculated band gap (3.19 eV) for SrTiO3 with the Heyd, Scuseria, and Ernzerhof hybrid functional is found to be very close to the experimentally observed value of 3.2 eV. Although doping with N is able to enhance the visible light activity by reducing the effective band gap to 2.31 eV, the localized occupied and unoccupied states in the forbidden region may affect the photocatalytic activity. However, the presence of Sb not only passivates those unoccupied states completely, but also shifts the localized occupied states near the valence band to form a continuum band structure. The introduction of N into the SrTiO3 crystal structure is favored by the presence of Sb. In the codoped system charge compensation is established, thereby unwanted vacancy formation will be minimized. The absorption curve for the (Sb, N)-codoped SrTiO3 is found to shift towards the visible region due to reduction in band gap to 2.66 eV. Moreover, the band alignment shows that the (Sb, N)-codoping makes SrTiO3 thermodynamically more suitable for hydrogen production as compared to the undoped system. Based on the present study, we can propose (Sb, N)-codoping as one of the effective approaches to improve the photocatalytic activity of SrTiO3 for water splitting under visible light irradiation.
机译：利用混合密度泛函理论进行了系统的研究，研究了Sb和N掺杂对可见光下SrTiO3光催化性能的协同作用。发现具有Heyd，Scuseria和Ernzerhof杂合功能的SrTiO3的计算带隙（3.19 eV）非常接近实验观察到的3.2 eV值。尽管掺杂N可以通过将有效带隙减小到2.31 eV来增强可见光活性，但是在禁区中的局部占据和未占据状态可能会影响光催化活性。但是，Sb的存在不仅会完全钝化那些未占据的状态，还会使价位带附近的局部占据的状态发生偏移，从而形成连续谱带结构。 Sb的存在有利于将N引入SrTiO3晶体结构中。在共掺杂系统中建立电荷补偿，从而将不希望有的空位形成最小化。由于带隙减小到2.66 eV，发现掺有（Sb，N）的SrTiO3的吸收曲线向可见区移动。此外，能带排列表明，与未掺杂的系统相比，（Sb，N）共掺杂使SrTiO3在热力学上更适合制氢。基于目前的研究，我们可以提出（Sb，N）共掺杂作为提高SrTiO3在可见光照射下水分解的光催化活性的有效方法之一。

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