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

Authors

Zhuocheng Hong, 1. College of Electronic Information and Optical Engineering,Nankai University,Tianjin 300350,China; ;
Zuo Xu, 1. College of Electronic Information and Optical Engineering,Nankai University,Tianjin 300350,China; ;2. Key Laboratory of Photoelectronic Thin Film Devices and Technology of Tianjin,Tianjin 300350,China; ;3. Engineering Research Center of thin film optoelectronics technology,Ministry of Education,Tianjin 300350,China;

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.

Recommended Citation

Hong, Zhuocheng and Xu, Zuo (2020) "Amorphous SiO₂/Si Interface Defects and Mechanism of Passivation/Depassivation Reaction," Journal of System Simulation: Vol. 32: Iss. 12, Article 8.
DOI: 10.16182/j.issn1004731x.joss.20-FZ0474E
Available at: https://dc-china-simulation.researchcommons.org/journal/vol32/iss12/8

First Page

2362

Revised Date

2020-03-20

DOI Link

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

Last Page

2375

CLC

TP391.9

Recommended Citation

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.

DOI

10.16182/j.issn1004731x.joss.20-FZ0474E