Atomistic Materials and TCAD Device Modeling and Simulation of Ultrawide Bandgap (UWBG) Materials and UWBG Heterointerfaces

Ultrawide bandgap (UWBG) materials (e.g., diamond, gallium oxide, boron nitride, and aluminum nitride) possess exquisite materials, electronic, and thermal properties. Atomistic materials and TCAD device modeling and simulations are prime accelerators for understanding the exquisite capabilities of UWBG materials, which can therefore guide future experimental UWBG device design. In this study, we explore several electronic properties of UWBG materials and heterointerfaces (i.e., UWBG semiconductor - UWBG semiconductor heterointerfaces and UWBG semiconductor - metal heterointerfaces) using Density Functional Theory (DFT) first-principle approaches in Synopsys Quantum ATK. TCAD device simulations were also performed using Synopsys Sentaurus TCAD, where Transfer Length Method (TLM) currentvoltage (I-V) simulations were performed to extract specific contact resistivity values, which could assist in downselecting materials needed to form compatible Schottky and/or Ohmic contacts for future UWBG-based devices. All UWBG atomistic materials and TCAD device simulations were performed using multi-level parallelization on high-performance computing workstations (> 16 cores) provided by NGSC. Comprehensively, these atomistic materials and TCAD device simulation results show promise for developing the next generation of high-performance UWBG devices and systems for emerging Department of Defense (DoD) applications (e.g., RF, power electronics, and high-temperature environments).