Achieving indirect‐to‐direct band gap transition and enhanced photocatalytic performance in blue phosphorene through doping and strain,International Journal of Quantum Chemistry

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Achieving indirect‐to‐direct band gap transition and enhanced photocatalytic performance in blue phosphorene through doping and strain
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2020-03-30 , DOI: 10.1002/qua.26230
Jiajun Wang ₁ , Shengcai Li ₁ , Fengyi Yun ₁ , Xin Zhang ₁ , Qunxiang Li ₂

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Recently, blue phosphorene (BP) has demonstrated great potential in the field of photocatalytic water splitting due to the ultrahigh carrier mobility. However, the practical application of BP as an efficient photocatalyst is greatly limited by its indirect band gap. In this work, we investigate the synergistic effect of substitutional doping and biaxial strain on the electronic and photocatalytic properties of BP using hybrid density functional calculations. The results show that As/Sb doping not only reduces the band gap of BP without introducing any midgap states but also turns it into direct band gap semiconductor, which can be ascribed to the p states of the dopants appearing around the band edges. For these As/Sb‐doped BP systems, the band gaps, band edge positions, and optical absorption abilities can be further tuned by applying a biaxial strain. In particular, we predict that compressive strains are more propitious for the doped systems than the tensile strains since the requirements for water splitting are satisfied, meanwhile preserving the direct band gap characteristics. Besides, our calculations also show that the band gap and the reducing and oxidizing power of multilayer BP are highly dependent on the layer thickness. These results suggest feasible modulation strategies for enabling BP to be a visible‐light‐driven photocatalyst for water splitting.

中文翻译：

通过掺杂和应变实现间接的直接带隙跃迁并增强蓝色磷光体的光催化性能

近年来，由于超高载流子迁移率，蓝磷烯（BP）在光催化水分解领域已显示出巨大潜力。但是，BP作为一种有效的光催化剂的实际应用受到间接带隙的限制。在这项工作中，我们使用混合密度泛函计算研究置换掺杂和双轴应变对BP的电子和光催化性能的协同效应。结果表明，As / Sb掺杂不仅减小了BP的带隙而不引入任何中间带隙状态，而且将其转变为直接带隙半导体，这可以归因于出现在带边缘附近的掺杂剂的p状态。对于这些掺As / Sb的BP系统，带隙，带边缘位置，可以通过施加双轴应变来进一步调节光吸收能力。尤其是，我们预测，由于满足了水分解的要求，因此掺杂系统的压缩应变比拉伸应变更有利，同时保留了直接的带隙特性。此外，我们的计算还表明，多层BP的带隙以及还原和氧化能力高度依赖于层厚度。这些结果表明可行的调制策略可使BP成为可见光驱动的水分解光催化剂。我们的计算还表明，多层BP的带隙以及还原和氧化能力在很大程度上取决于层厚度。这些结果表明可行的调制策略可使BP成为可见光驱动的水分解光催化剂。我们的计算还表明，多层BP的带隙以及还原和氧化能力在很大程度上取决于层厚度。这些结果表明可行的调制策略可使BP成为可见光驱动的水分解光催化剂。

更新日期：2020-03-30

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