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Group-IVA element-doped SrIn2O4 as potential materials for hydrogen production from water splitting with solar energy

机译：IVA族元素掺杂的SrIn2O4是太阳能分解水制氢的潜在材料

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Band gap engineering can efficiently improve the photocatalytic activity of semiconductors for hydrogen generation from water splitting. Herein, we present a comprehensive investigation on the geometrical structures, electronic, optical, and potential photocatalytic properties and charge carrier mobility of pristine and group-IVA element-doped SrIn _(2) O _(4) using first-principles density functional theory with the meta-GGA+MBJ potential. The calculated formation energies are moderate, indicating that the synthesis of the doped structures is experimentally feasible. In addition, the energy band gaps of the group-IVA element-doped SrIn _(2) O _(4) range from 1.67 to 3.07 eV, which satisfy the requirements for photocatalytic water splitting, except for that of the Si mono-doped structure. Based on the deformation potential theory, a high charge carrier mobility of 2093 cm ~(2) V ~(?1) s ~(?1) is obtained for the pristine SrIn _(2) O _(4) and those of the doped-structures are also large, although a decrease in the values of some are observed. The optical absorption coefficient of the doped structures in the near ultraviolet (UV) and visible light range significantly increases. Therefore, group-IVA element-doped SrIn _(2) O _(4) are potential candidates as photocatalysts for hydrogen generation from water splitting driven by visible light.
机译：带隙工程可以有效地提高半导体的光催化活性，以分解水产生氢。在这里，我们提出使用第一原理密度泛函理论对原始和IVA族元素掺杂的SrIn _（2）O _（4）的几何结构，电子，光学和潜在的光催化性能以及电荷载流子迁移率的全面研究具有meta-GGA + MBJ的潜力。计算出的形成能是适度的，表明掺杂结构的合成在实验上是可行的。此外，掺杂IVA族元素的SrIn _（2）O _（4）的能带隙在1.67至3.07 eV的范围内，除单掺杂Si的能带隙外，满足光催化水分解的要求。结构体。基于变形势理论，对于原始SrIn _（2）O _（4）和原始SrIn _（2）O _（4），获得了2093 cm〜（2）V〜（？1）s〜（？1）的高电荷载流子迁移率。掺杂结构也很大，尽管观察到某些值的降低。掺杂结构在近紫外（UV）和可见光范围内的光吸收系数显着增加。因此，掺杂IVA族元素的SrIn_（2）O_（4）是潜在的候选物，可以作为由可见光驱动的水分解产生氢的光催化剂。

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