Heterostructure is an effective approach in modulating the physical and chemical behavior of materials. Here, the first-principles calculations were carried out to explore the structural, electronic, and carrier mobility properties of Janus MoSSe/GaN heterostructures. This heterostructure exhibits a superior high carrier mobility of 281.28 cm²·V⁻¹·s⁻¹ for electron carrier and 3951.2 cm²·V⁻¹·s⁻¹ for hole carrier. Particularly, the magnitude of the carrier mobility can be further tuned by Janus structure and stacking modes of the heterostructure. It is revealed that the equivalent mass and elastic moduli strongly affect the carrier mobility of the heterostructure, while the deformation potential contributes to the different carrier mobility for electron and hole of the heterostructure. These results suggest that the Janus MoSSe/GaN heterostructures have many potential applications for the unique carrier mobility.

异质结构是调节材料物理和化学行为的有效方法。在这里，进行了第一性原理计算以探索Janus MoSSe / GaN异质结构的结构，电子和载流子迁移率特性。对于电子载流子，该异质结构表现出优异的高载流子迁移率：281.28 cm ² ·V ^-1 ·s ^-1和3951.2 cm ² ·V ^-1 ·s ^-1用于孔架。特别地，载流子迁移率的大小可以通过Janus结构和异质结构的堆叠模式来进一步调整。结果表明，当量质量和弹性模量强烈影响异质结构的载流子迁移率，而形变电势导致异质结构的电子和空穴的载流子迁移率不同。这些结果表明，Janus MoSSe / GaN异质结构在独特的载流子迁移率方面具有许多潜在的应用。