Enhanced Carrier Lifetime and Mobility in Monolayer NbOI₂

The lifetime and mobility of hot carriers are critical parameters for assessing the performance of optoelectronic materials, as they directly impact the response speed and operational efficiency of devices. Combining first-principles calculations with nonadiabatic molecular dynamics (NAMD) simulations, we systematically investigated the electronic properties and carrier dynamics of monolayer NbOI₂. Our findings indicate that, at room temperature, this material demonstrates a carrier lifetime of up to ∼13 ns and an electron mobility reaching as high as ∼9 × 10³ cm² V^-1 s^-1. The low Young's modulus makes it susceptible to deformation under external stress, and we found that the carrier lifetime extends to ∼40 ns under a 4% tensile strain, along with a significant increase in hole mobility. This study elucidates the carrier dynamics in monolayer NbOI₂, facilitating its potential application in future flexible optoelectronic devices.