Research Projects

This project focuses on developing advanced computational frameworks for understanding and designing nanostructured semiconductor materials and devices, particularly as conventional modeling techniques (like drift-diffusion and hydrodynamic models) fail to capture nanoscale quantum and scattering effects accurately. Conventional methods like drift-diffusion and hydrodynamic models struggle in studying the behavior of electron transport in non-crystalline materials. Similarly, experimental studies at nanoscale are costly, resource-intensive, and time-consuming. As a result, computational approaches like Monte Carlo (MC) simulations are more practical and computation efficient. The MC method, with its stochastic approach, models carrier transport and phenomena like quantum confinement effectively, predicts electrical conductivity, carrier mobility, and thermoelectric performance. However, challenges arise in modeling non-crystalline nanostructured materials, as standard MC frameworks inadequately represent grain boundaries and hopping mechanisms, leading to high computational costs and limited accuracy. This proposal aims to overcome these limitations by integrating advanced ensemble electron ray-tracing techniques with hybrid MC approaches, such as the method proposed by Prof. Neophytos Neophytou's group. This hybrid method incorporates a coefficient C to align MC-simulated transport distribution functions with analytical solutions of the Boltzmann Transport Equation for pristine materials, achieving faster convergence and reduced computational complexity. The enhanced framework will enable efficient simulation of nanostructured materials, even with high defect densities, for applications in biomedical devices. Specifically, this research will explore the thermoelectric figure of merit of thermoelectric materials, showcasing their potential for temperature monitoring in biomedical applications, such as fertility treatments. By addressing computational and scalability challenges, the project will contribute significantly to the understanding and application of nanostructured thermoelectric materials.