학술논문
Ab initio LCAO hybrid density-functional method for accurate, large-scale electronic structure simulations of semiconductor materials, interfaces and gate stacks
Document Type
Conference
Author
Source
2021 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD) Simulation of Semiconductor Processes and Devices (SISPAD), 2021 International Conference on. :124-127 Sep, 2021
Subject
Language
ISSN
1946-1577
Abstract
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.