CDS&E: Thermal and Electronic Transport Dynamics in 2D Materials

Understanding the dynamics of electronic transport and heat dissipation in 2D materials is of paramount importance to their future implementation in 2D-based nano- and opto-electronics. Heat dissipated during normal operation of 2D nanoelectronics is removed via substrates that support the 2D material. Therefore, 2D-substrate thermal interfaces play a crucial role in thermal management. We employ a combination of first principles calculations of electronic and vibrational spectra with Boltzmann transport to quantify the thermal properties of such interfaces. We use the resulting data to train ML models in order to further understand the role of materials selection in dictating the thermal boundary conductance (TBC). Lastly, we study electronic transport at homo and heterojunctions of 2D materials and exploit these interfaces to enhance thermoelectric properties of 2D heterostructures.