Abstract

A predictive understanding of defect transport in GaN under operating electric fields is critical for assessing device reliability in high-power and radiation environments. In this work, a ReaxFF reactive force field for GaN is developed using a density-functional-theory training set that includes structural, thermodynamic, and defect properties. The force field yields various properties such as lattice parameters, cohesive energies, and defect formation and migration energies in close agreement with prior first-principles and experimental results. Under externally applied electric fields, we find that migration barriers can be strongly modulated, with changes that depend on defect type and field orientation. Notably, the electric fields do not simply linearly bias defect motion in GaN, but can anisotropically modify migration barriers through charge-lattice coupling, leading to nonlinear transport behavior. The response arises from field-induced partial charge redistribution and local lattice distortion. These results demonstrate that electric fields can complexly modify the defect migration landscape, providing new insight into defect transport in GaN under high-field conditions.

Abstract

A predictive understanding of defect transport in GaN under operating electric fields is critical for assessing device reliability in high-power and radiation environments. In this work, a ReaxFF reactive force field for GaN is developed using a density-functional-theory training set that includes structural, thermodynamic, and defect properties. The force field yields various properties such as lattice parameters, cohesive energies, and defect formation and migration energies in close agreement with prior first-principles and experimental results. Under externally applied electric fields, we find that migration barriers can be strongly modulated, with changes that depend on defect type and field orientation. Notably, the electric fields do not simply linearly bias defect motion in GaN, but can anisotropically modify migration barriers through charge-lattice coupling, leading to nonlinear transport behavior. The response arises from field-induced partial charge redistribution and local lattice distortion. These results demonstrate that electric fields can complexly modify the defect migration landscape, providing new insight into defect transport in GaN under high-field conditions.

Abstract

A predictive understanding of defect transport in GaN under operating electric fields is critical for assessing device reliability in high-power and radiation environments. In this work, a ReaxFF reactive force field for GaN is developed using a density-functional-theory training set that includes structural, thermodynamic, and defect properties. The force field yields various properties such as lattice parameters, cohesive energies, and defect formation and migration energies in close agreement with prior first-principles and experimental results. Under externally applied electric fields, we find that migration barriers can be strongly modulated, with changes that depend on defect type and field orientation. Notably, the electric fields do not simply linearly bias defect motion in GaN, but can anisotropically modify migration barriers through charge-lattice coupling, leading to nonlinear transport behavior. The response arises from field-induced partial charge redistribution and local lattice distortion. These results demonstrate that electric fields can complexly modify the defect migration landscape, providing new insight into defect transport in GaN under high-field conditions.

Abstract

A predictive understanding of defect transport in GaN under operating electric fields is critical for assessing device reliability in high-power and radiation environments. In this work, a ReaxFF reactive force field for GaN is developed using a density-functional-theory training set that includes structural, thermodynamic, and defect properties. The force field yields various properties such as lattice parameters, cohesive energies, and defect formation and migration energies in close agreement with prior first-principles and experimental results. Under externally applied electric fields, we find that migration barriers can be strongly modulated, with changes that depend on defect type and field orientation. Notably, the electric fields do not simply linearly bias defect motion in GaN, but can anisotropically modify migration barriers through charge-lattice coupling, leading to nonlinear transport behavior. The response arises from field-induced partial charge redistribution and local lattice distortion. These results demonstrate that electric fields can complexly modify the defect migration landscape, providing new insight into defect transport in GaN under high-field conditions.