Innovative van der Waals (vdW) heterostructures formed from various monolayers exhibit exceptional physical properties relevant to their corresponding individual layers. In addition, the strain engineering of 2D materials is significantly exciting because they have the potential to sustain much larger strain in comparison to their bulk counterparts. In this work, the influence of strain on a BlueP-MoS2 van der Waals heterostructure was studied in order to explore its performance in LIBs/SIBs by first-principles DFT calculations. To ascertain the influence of strain on the performance of the BlueP-MoS2 van der Waals heterostructure for electrodes in LIBs/SIBs, we gathered vertically aligned monolayers of MoS2 and BlueP with different amounts of strain and studied the Li/Na storage properties of the said material. The application of strain could effectively enhance the adsorption capability of both Li/Na at the surfaces/interface of the BlueP-MoS2 heterostructure in comparison to that of the pristine BlueP-MoS2 heterostructure along with improved storage capacity. On the other hand, the application of strain is robust to the high mobility of both Li/Na inside and outside surfaces of BlueP-MoS2 heterostructure which ensures the fast charge/discharge process and improved rate performance. The calculated electronic structure revealed that the applied strain converted the BlueP-MoS2 heterostructure from a semiconductor to a metal, indicating enhanced conductivity compared to that for the pristine BlueP-MoS2 heterostructure. All the above-mentioned findings suggest the high potential application of the BlueP-MoS2 vdW heterostructures for flexible nanoelectronic devices.

中文翻译：

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应变工程化的BlueP-MoS2 van der Waals异质结构，改善了LIB和SIB的锂化/钠化作用。

由各种单层形成的创新范德华（vdW）异质结构表现出与它们各自的单独层相关的优异物理性能。此外，二维材料的应变工程非常令人兴奋，因为与散装材料相比，它们具有承受更大应变的潜力。在这项工作中，研究了应变对BlueP-MoS2 van der Waals异质结构的影响，以便通过第一性原理DFT计算探索其在LIB / SIB中的性能。为了确定应变对LiBs / SIB中电极的BlueP-MoS2 van der Waals异质结构性能的影响，我们收集了具有不同应变量的MoS2和BlueP垂直排列的单层，并研究了LiP / NaS的Li / Na储存特性材料。与原始的BlueP-MoS2异质结构相比，施加应变可以有效地增强Li / Na在BlueP-MoS2异质结构的表面/界面上的吸附能力，并提高了存储能力。另一方面，应变的施加对于BlueP-MoS2异质结构内外表面Li / Na的高迁移率具有鲁棒性，这确保了快速的充电/放电过程和改进的倍率性能。计算出的电子结构表明，所施加的应变将BlueP-MoS2异质结构从半导体转变为金属，表明与原始BlueP-MoS2异质结构相比，电导率提高。