Strain-Controlled Formation Energy and Migration of Nitrogen Vacancy in Al1–xScxN: A First-Principles Study

The impact of strain on the formation energy and migration behavior of nitrogen vacancies (V N s) in Al 1– x Sc x N has been investigated by first-principles calculations. The formation energy of V N s is obtained by total energy calculations. The migration barrier calculation utilizes the climbing nudged elastic band method. It is found that the formation energy of V N s is highly tunable with respect to the strain. The formation energy of V N s increases with the tensile strain increasing to +4% and decreases with the increasing compressive strain to −4%. A minimum formation energy of 4.11 eV is obtained when −4% strain is applied. Furthermore, the migration behavior of V N s is studied by calculating the migration barriers. Calculation results show that the migration barrier is strongly affected by strain. When the strain is −4%, the barrier is 2.46 eV while the barrier is increased to 2.71 eV under +4% strain. Therefore, a tensile strain can prevent the formation and migration of V N s. These findings suggest that strain engineering may serve as a tool for regulating V N s behavior in Al 1– x Sc x N, potentially alleviating the ferroelectric degradations associated with V N s.