Transition metal dichalcogenides (TMDCs) heterostructure with property diversity is of scientific and technological interest for nanoelectronics and photoelectronic devices. Herein, we investigate electronic properties of TMDCs hybrid heterostructure, i.e., (WS₂-MoS₂)/WS₂, (WS₂-MoS₂)/MoS₂ and WS₂/(WS₂-MoS₂)/WS₂ heterostructures. From analyses of energetics, charge transfer and interaction strength, we find there is a synergistic effect, i.e., strong intralayer and moderate interlayer interaction, in these hybrid heterostructures. Electrostatic potential analysis implies there is a build-in electric field at interfaces of these hybrid heterostructures, which would influence the migration of photoinduced carriers. Combination of build-in electric field with band offset calculations, separation mechanism of photoinduced carriers is discussed. Our calculated results show that (WS₂-MoS₂)/WS₂ and WS₂/(WS₂-MoS₂)/WS₂ hybrid heterostructures are potential type-II photocatalyst for hydrogen evolution. (WS₂-MoS₂)/MoS₂ heterostructure is a candidate material for infrared laser light emitting devices due to its type-I band alignment. Finally, the influence of strain on band gap of (WS₂-MoS₂)/WS₂ hybrid heterostructure is also investigated. We believe our study suggests potential direction for fabrication of novel electronic and photoelectric devices based on TMDCs heterostructures.

具有性质多样性的过渡金属二硫属化物（TMDCs）异质结构在纳米电子学和光电子器件中具有科学和技术意义。在此，我们研究了TMDCs杂化异质结构的电子特性，即(WS ₂ -MoS ₂ )/WS ₂、(WS ₂ -MoS ₂ )/MoS ₂和WS ₂ /(WS ₂ -MoS ₂ )/WS ₂异质结构。通过对能量学、电荷转移和相互作用强度的分析，我们发现在这些杂化异质结构中存在协同效应，即强层内和适度的层间相互作用。静电势分析表明在这些混合异质结构的界面处存在内置电场，这将影响光生载流子的迁移。结合内建电场和能带偏移计算，讨论了光生载流子的分离机理。我们的计算结果表明(WS ₂ -MoS ₂ )/WS ₂和WS ₂ /(WS ₂ -MoS ₂ )/WS ₂杂化异质结构是用于析氢的潜在 II 型光催化剂。(WS ₂ -MoS ₂ )/MoS ₂异质结构是红外激光发光器件的候选材料，因为它具有I型能带排列。最后，还研究了应变对(WS ₂ -MoS ₂ )/WS ₂杂化异质结构带隙的影响。我们相信我们的研究表明了基于 TMDC 异质结构制造新型电子和光电器件的潜在方向。