Amorphous SiO2/Si Interface Defects and Mechanism of Passivation/Depassivation Reaction

doi:10.16182/j.issn1004731x.joss.20-FZ0474E

Abstract

Abstract: The amorphous silicon dioxide/silicon (a-SiO₂/Si) interface is an important part of semiconductor devices.The passivation and depassivation process of silicon dangling bond defects (P_b-type defects) at the SiO₂/Si interface has a significant impact on semiconductor devices.Based on molecular dynamics and first-principles calculation methods,a-SiO₂/Si(111) interface model is constructed based on a-SiO₂ and crystalline Si.The CI-NEB (Climbing Image-Nudged Elastic Band) method is used to study the passivation and depassivation reactions of H₂ and H atoms of P_b defects at the a-SiO₂/Si(111) interface. The curves,barriers,and transition state structures of the passivation and depassivation reactions based on the a-SiO₂/Si model are discussed.

Key words: first-principles, a-SiO₂/Si(111) interface, passivation/depassivation, NEB method

CLC Number:

TP391.9

Hong Zhuocheng, Zuo Xu. Amorphous SiO₂/Si Interface Defects and Mechanism of Passivation/Depassivation Reaction[J]. Journal of System Simulation, 2020, 32(12): 2362-2375.

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Amorphous SiO₂/Si Interface Defects and Mechanism of Passivation/Depassivation Reaction

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