Theoretical investigation of defect-induced electronic transport degradation in 2D semiconductors using DFT-derived parameters

Two-dimensional (2D) semiconductors such as graphene and transition-metal dichalcogenides (TMDs) are promising materials for next-generation nanoelectronics and radiation-resistant devices. However, atomic-level defects, which occur during synthesis or exposure to radiation, can significantly alter their transport behavior by creating localized states and scattering centers. While many density functional theory (DFT) studies have focused on the energy required for defect formation and how these defects modify electronic structures, there is still limited understanding of how these factors connect to electronic transport issues. In this theoretical work, we create a framework that links DFT-derived defect parameters to charge transport properties in 2D semiconductors. Using defect formation energies and changes in band structure reported in the literature, we estimate the equilibrium defect density. We then use these estimates in analytical models for carrier scattering and mobility based on Boltzmann transport theory. The model predicts how conductivity, carrier mobility and mean free path change depending on defect concentration and temperature. This study provides a clear connection between nuclear defect energetics and macroscopic electronic transport. This helps in identifying 2D materials with better defect resistance. The proposed method serves as a predictive tool to design high-performance and radiation-resistant 2D semiconductor devices without the need for extensive experimental or computational efforts.