Transient Quantum Transport Simulation of Nanoscale Devices in the THz Regime

Prevailing simulation tools lack accurate descriptions of interface and surface physics that rule the performance of modern, ultra-scaled devices. Non-quasistatic transport and high-frequency behavior are not accurately simulated either. The lack of these capabilities prevents thorough and automatized cross-layer design of next-generation devices such as GAA transistors, nanosheet transistors, and nitride-based power electronics. In this work, we model material and interface properties in atomistic resolution with Density-Functional Theory (DFT) and time-dependent DFT (TD-DFT) accuracy, which also includes non-equilibrium Green’s function (NEGF) predictions of coherent quantum transport and incoherent scattering on phonons, impurities, and device/interface imperfections. The nanodevice transport equation is further coupled with transient Maxwell’s equations and efficiently co-simulated in time domain, which accurately predicts fast transient characteristics and high-frequency behavior of the device in the THz regime.