AUTHOR=Zhang Wenli , Zhang Jinli , Liu Yang , Zhu Haoran , Yao Pei , Liu Xin , Liu Xuehua , Zuo Xu 

TITLE=First-Principles Study on the Interaction of H2O and Interface Defects in A-SiO2/Si(100)

JOURNAL=Frontiers in Materials

VOLUME=9

YEAR=2022

URL=https://www.frontiersin.org/journals/materials/articles/10.3389/fmats.2022.894097

DOI=10.3389/fmats.2022.894097

ISSN=2296-8016

ABSTRACT=<p>The defects contained in amorphous SiO<sub>2</sub>/Si (a-SiO<sub>2</sub>/Si) interface have a considerable impact on the efficiency and stability of the device. Since the device is exposed to the atmospheric environmental conditions chronically, its performance will be limited by water diffusion and penetration. Here, we simulated the interaction of H<sub>2</sub>O and interface defects in a-SiO<sub>2</sub>/Si(100) by using the first-principles method. Our results suggest that H<sub>2</sub>O penetrated into <italic>P</italic><sub><italic>b0</italic></sub> defect is more inclined to interact with the network in the form of silanol (Si-OH) group, while H<sub>2</sub>O incorporated into <italic>P</italic><sub><italic>b1</italic></sub> defect is more likely to remain intact, which can be attributed to the location of <italic>P</italic><sub><italic>b1</italic></sub> defect closer to the interface than that of <italic>P</italic><sub><italic>b0</italic></sub> defect. Our research provides a powerful theoretical guidance for the interaction of H<sub>2</sub>O and interface defects in a-SiO<sub>2</sub>/Si(100).</p>