Recently, the Janus monolayer with structural symmetry-breaking has been synthesized, which displays many special physical and chemical properties. However, the regulation about its electronic structure as an important application in hydrogen evolution reaction (HER) has not been explored so far. Herein, the H and T phased MoSSe monolayer is considered as model to discuss the contribution of structural deformation to electronic structure and Gibbs free energies, searching for a potential application in HER. The calculations disclose that tensile strain not only efficiently reduces the band gap of MoSSe but also makes the Gibbs free energy of adsorbed hydrogen close to zero. Our calculations provide a new insight into regulating material’s electronic structure and HER performance.

中文翻译：

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应变工程调控Janus单层MoSSe的电子结构和析氢反应。

最近，已经合成了具有结构对称性破坏的Janus单分子膜，它具有许多特殊的物理和化学特性。然而，迄今为止，尚未探讨关于其电子结构作为氢释放反应（HER）的重要应用的调控。本文以H相和T相MoSSe单层为模型，讨论结构变形对电子结构和吉布斯自由能的贡献，以寻求在HER中的潜在应用。计算结果表明，拉伸应变不仅有效地减小了MoSSe的带隙，而且使吸附的氢的吉布斯自由能接近于零。我们的计算为调节材料的电子结构和HER性能提供了新的见识。