ENG-SEMICON: Quantum inspired ab initio simulation of thermal transport near heterojunctions

About This Grant

A major challenge in designing modern semiconductor devices is removing heat they generate during routine operations. Heat accumulation reduces device performance, shortens its lifespan, and increases the energy required for cooling. This project will examine heat accumulation near “heterojunctions,” which are tiny nanometer-scale regions where different materials connect to each other. There is an extra thermal resistance at heterojunctions, which makes removing heat there especially difficult. Simulation tools are often used to analyze the motion of heat-carrying particles, but these tools are not sufficiently accurate to describe heat transfer at heterojunctions. This project will develop a new simulation tool inspired by methods from quantum mechanics. By providing a more accurate prediction of heat transport at the nanoscale, this research will enable the design of more powerful, durable, and energy efficient semiconductor devices. The project will also include undergraduate research programs, which will help train the future workforce in applying quantum methods to conventional modeling and simulation. The central goal of this research is to develop and validate a novel computational framework for solving the Boltzmann transport equation with high predictive power. The Boltzmann transport equation accurately describes the transport of heat carrying particles, but its high-dimensional nature has traditionally made it computationally prohibitive to solve without significant simplifications. This project addresses this “curse of dimensionality” by employing a quantum algorithm that can efficiently compress the solution space of the Boltzmann transport equation. A significant reduction in computational cost is expected, making it feasible to use energy dispersion and scattering matrices from first principles, and thereby enabling the high-fidelity simulation. The framework will then be applied to uncover the fundamental aspects of thermal transport in power transistors. The research will focus on the detailed energy transport processes among different heat carriers near the heterojunction, with the ultimate goal of developing new engineering strategies for improved thermal management of electronic devices. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.