Defect generation in the forming process of memristors based on h-BN
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Defect generation and evolution in hexagonal boron nitride (h-BN) play a crucial role in the reliability and performance of electronic devices utilizing this 2D material. This work employs density functional theory (DFT) simulations to investigate the formation energy of native defects during the material growth process. Our findings reveal that nitrogen vacancies are the most common defects in h-BN, with a formation energy of approximately 3.5 eV lower than that of boron vacancies, and they have a strong effect on the electrical properties of h-BN. We identify 18 primary degradation pathways of h-BN. From this result, we can conclude that the most efficient mechanism is the degradation of the top layer of h-BN (3er layer in a three-layer structure) by removing one nitrogen atom and one boron atom close to the first vacancy in each step.