Quantum Mechanical Modeling of Radiation-Induced Defect Dynamics in Electronic Devices

Abstract

Density functional theory (DFT) has emerged as a powerful tool to model defect properties and dynamics at the quantum mechanical level. Results from targeted DFT calculations can provide valuable insight into the atomistic nature of radiation-induced defect phenomena in microelectronics. This review describes the foundations of DFT, its implementations, and defect calculations. Illustrative examples from recent studies are presented in which DFT calculations, combined with experiments, have led to new insights into the microscopic processes that lead to the observed radiation response. These include GaN/AlGaN HEMTs, proton-induced interface-trap formation at the interface, and the role of hydrogen in enhanced low-dose-rate sensitivity (ELDRS) in bipolar devices and ICs.

First-principles investigations of proton generation in α -quartz

“…A mechanism is the dissociation of H 2 molecules at the positively charged oxygen deficiency defects, [14,15] such as E δ and E γ centers, which has been investigated by first-principles calculations. [16][17][18] It has been shown that H 2 molecules react with these positively charged defects, producing protons and neutral hydrogenated defects. This mechanism tends to be dominant if there is a sufficient supply of H 2 molecules, which can be the residue of hydrogen exposed in processing.…”