Using first-principles density functional theory, we have investigated the atomic structural and electronic properties of blue phosphorene/transition metal dichalcogenides BP/XT₂ (X = Mo, W; T = S, Se) van der Waals (vdW) heterostructures under in-plane biaxial strains. Our results demonstrate that the strain can effectively tune the band gap of BP/XT₂ heterostructures and maintain their high carrier mobility. In addition, BP/MoSe₂, BP/WS₂ and BP/WSe₂ vdW heterostructures exhibit indirect-to-direct band gap transitions when the compressive strains reach to the critical values. Moreover, the BP/WT₂ (T = S, Se) heterostructures are type-II vdW heterostructures and could be technologically applied as photocatalytic materials. And BP/MoS₂ heterostructure undergoes a semiconduction type transition (type-I to type-II) under the external ɛ, which has potential application as an on-off switch in the photocatalytic material. These results show rich behavior of the strain-based in blue phosphorene/transition metal dichalcogenides vdW heterostructures.

使用第一原理密度泛函理论，我们研究了在室温下，蓝色磷光体/过渡金属二卤化物BP / XT ₂（X = Mo，W; T =  S，Se）范德华（vdW）异质结构的原子结构和电子性质。平面双轴应变。我们的结果表明，该应变可以有效地调节BP / XT ₂异质结构的带隙，并保持其高载流子迁移率。另外，当压缩应变达到临界值时，BP / MoSe ₂，BP / WS ₂和BP / WSe ₂ vdW异质结构表现出间接到直接的带隙跃迁。此外，BP / WT ₂（T =  S，Se）异质结构是II型vdW异质结构，可以在技术上用作光催化材料。BP / MoS ₂异质结构在外部ɛ下经历了半导电类型的转变（I型到II型），有可能作为光催化材料中的开关。这些结果表明，基于应变的蓝色磷/过渡金属二卤化物vdW异质结构的行为丰富。