关键词: density functional theory, corrugated monolayer MoS₂, strain engineering, transport properties

Abstract: To enhance the transport properties of monolayer MoS$_{2}$ (ML-MoS$_{2}$)-based electronic devices, we systematically investigate the curvature-dependent electronic structure and carrier mobility in a corrugated ML-MoS$_{2}$ using density functional theory and the non-equilibrium Green's function method. We reveal that localized strain induces a polarized electric field, which modifies the band structure and delocalizes the electronic states, thereby significantly improving charge transport efficiency. The conductance along the zigzag direction exhibits 10$^{7}$-fold enhancement with increasing curvature. At a maximum local strain of 10%, the electronic mobility reaches 613.68 cm$^{2}\cdot$V$^{-1}\cdot$s$^{-1}$, representing a 9.1-fold improvement over planar ML-MoS$_{2}$. Our results agree well with available evidence and provide crucial insights for designing high-performance devices via strain engineering.

Key words: density functional theory, corrugated monolayer MoS₂, strain engineering, transport properties