Abstract We studied the electronic and optical properties of S-doped, Mn-doped, and S/Mn-codoped SrTiO3 by means of full-potential linearized augmented plane wave method within the density functional theory in its generalized gradient approximation (GGA). Our aim is to explain the physical and chemical origin of the photocatalytic activity observed in experiments under visible light for the monodoping systems, and to provide a theoretical basis for the experimental study for the codoped system. The calculated results show that all dopings lead to band gap narrowing, which enhances the visible light catalytic activity. The monodoping with Mn and S reduces the effective band gap energy by about 0.4 eV and 0.6 eV, respectively. The Mn–S codoped SrTiO3 showed the narrowest band gap (by about 0.9 eV) due to the synergistic effects of Mn and S atoms. The abilities of systems, towards the photocatalytic hydrogen production from water splitting was discussed in the basis of obtained results.

中文翻译：

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(S-Mn) 共掺杂 SrTiO3 的电子和光学性质的 DFT 研究用于增强光催化制氢

摘要 我们在密度泛函理论的广义梯度近似（GGA）中，通过全电位线性化增强平面波方法研究了 S 掺杂、Mn 掺杂和 S/Mn 共掺杂 SrTiO3 的电子和光学性质。我们的目的是解释单掺杂体系在可见光下实验中观察到的光催化活性的物理和化学起源，并为共掺杂体系的实验研究提供理论基础。计算结果表明，所有掺杂都导致带隙变窄，从而增强了可见光催化活性。Mn 和 S 的单掺杂使有效带隙能量分别降低了约 0.4 eV 和 0.6 eV。由于 Mn 和 S 原子的协同作用，Mn-S 共掺杂的 SrTiO3 显示出最窄的带隙（约 0.9 eV）。