Ab initio LCAO hybrid density-functional method for accurate, large-scale electronic structure simulations of semiconductor materials, interfaces and gate stacks

We demonstrate an efficient method for high-accuracy ab initio simulations for semiconductor device technology development, such as high-k metal gate stack engineering and investigation of 2D material-based FET performance. The method combines the HSE06 hybrid density functional with linear combination of atomic orbitals (LCAO) basis sets, as implemented in the QuantumATK atomic-scale modeling platform. We show that HSE06-LCAO predicts accurate band energies and enables large-scale HSE06 simulations for systems comprising thousands of atoms using modest computational resources.