Accelerated Screening of Electron-Phonon Transport in 2D Materials

Numerous experimental and theoretical studies have identified promising 2D materials for thermoelectric applications. These materials can exhibit an advantageous combination of electrical and thermal properties, sometimes resulting in large thermoelectric figure-of-merit values. Using an in-house method to perform accelerated screening of transport properties through first-principles electron-phonon calculations, we consider thermoelectric effects in a broader set of 2D materials. From these calculations, we consider how specific electronic and vibrational properties relate to thermoelectric potential, and identify the best candidate materials for use in application. Additionally, we consider the practical importance of substrate effects on the electron-phonon interaction and transport properties of these materials.