Density-functional-theory approach to determine band offsets and dielectric breakdown properties across metal/crystal oxide and metal/amorphous oxide interfaces: A case study of Al/SiO2

Huang, Jianqiu; Lin, Feng; Hin, Céline

doi:10.1016/j.apsusc.2019.03.343

Cited by 6 publications

(14 citation statements)

References 47 publications

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“…Meanwhile, we observed that the interface energy of the Al/a-SiO 2 system is in general larger than the Al/c-SiO 2 system, suggesting a better stability of the Al/a-SiO 2 interface. It agrees with the interface stability result for defect-free Al/SiO 2 interface in our previous study …”

Section: Resultssupporting

confidence: 93%

“…The band alignment approach based on the projection of plane waves, proposed in the recent work, has been applied to calculate the spatially dependent band diagram at the Al/c-SiO 2 interface and the Al/a-SiO 2 interface with and without the presence of point defects or an external electric field. This method projects the DFT plane-wave expanded Bloch wave functions into the atomic orbital basis to reveal the spatial characteristics of each wave function .…”

Section: Methodsmentioning

confidence: 99%

“…It is important to identify the correct energy window to perform the Wannierization process. Such an energy window, which is determined by wave function projection discussed in the band alignment method above, should include a mixture of wave functions from both Al and SiO 2 sides …”

Section: Methodsmentioning

confidence: 99%

“…As a mechanical property, we calculated the oxygen local pressure from the microscopic stress density using the quantum stress density . Finally, we determined the electronic properties such as the barrier height, the band offset using a new approach developed in our previous work, and the hopping integral . We then discover many correlations in between all calculated thermodynamic, mechanical, and electronic properties.…”

Section: Introductionmentioning

confidence: 99%

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Toward a Unified Theory Correlating Electronic, Thermodynamic, and Mechanical Properties at Defective Al/SiO₂ Nanodevice Interfaces: An Application to Dielectric Breakdown

Huang

Lin

Hin

2019

ACS Appl. Nano Mater.

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We study the electronic structure and local pressure of Al/crystal-SiO2 (Al/c-SiO2) and Al/amorphous-SiO2 (Al/a-SiO2) interface systems in the presence of oxygen vacancy. In this modeled nanodevice, we created an oxygen vacancy at different sites from the interface to the quasi-bulk SiO2 region in both neutral and charged Al/SiO2 systems. We found that oxygen vacancies close to the interface do not change the band offset or electronic structures. However, oxygen vacancies far away from the interface generate shallow hole trapping states. We also applied the quantum stress density theory to calculate the local hydraulic pressure around each host oxygen atom to be removed for creating an oxygen vacancy. We found a correlation between vacancy formation energy and the oxygen local pressure, which is consistent with the previous study in the bulk a-SiO2. We also found that oxygen atoms close to the interface have ∼0.9 eV lower formation energy and lower local pressure. In addition, charges (−1 e and +1 e) have been introduced to Al/SiO2 systems in the presence of oxygen vacancies to study the doping effect on the electronic structures. It shows that charging the Al/SiO2 systems varies the Fermi energy level and reduces the potential barrier height of the charge carriers, hence decreasing the oxide dielectric strength. We further explore the relation between electron hopping integrals and the oxygen vacancies in the charged systems. Our result shows that the hopping integrals increase significantly when their hopping paths are closer to the oxygen vacancies, e.g., the higher the hopping integral, the higher the formation energy of vacancies, which also correspond to lower local pressure around the removed oxygen atoms. Our data also suggest strong correlations among local pressure, vacancy formation energy, electronic potential barrier height, and electronic hopping integrals, providing a unique yet comprehensive understanding of electronic properties on the metal/oxide interface. Our research represents an important milestone in the ultimate goal of an advanced understanding of dielectric breakdown.

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Section: Resultssupporting

confidence: 93%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Toward a Unified Theory Correlating Electronic, Thermodynamic, and Mechanical Properties at Defective Al/SiO₂ Nanodevice Interfaces: An Application to Dielectric Breakdown

Huang

Lin

Hin

2019

ACS Appl. Nano Mater.

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“…Our result of dielectric breakdown for insulators in this article is general and can be applied to various materials, including metal/oxide interface, , defective interface, , and amorphous systems. The increase of hopping integral as electric field increases is also general, but the exact hopping integral value will differ for various atomic configurations of materials.…”

Section: Discussionmentioning

confidence: 94%

Electron Transport from Quantum Kinetic Monte Carlo Simulations

2018

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The exact quantum kinetic Monte Carlo method is proposed to calculate electron transport for onedimensional (1D) nanostructure described by the Hubbard model. The method is directly formulated in real time and can be applied to extract time-dependent dynamics of general interacting electronic models in 1D. When coupled with density functional theory calculation and maximally localized Wannier functions analysis, our method can be used to predict electron transport in nanostructures with interfaces. We first applied our method to case study of α-quartz dielectric breakdown.

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The electron transfer mechanism between metal and silicon oxide composites for triboelectric nanogenerators

Jia

Lei

Zou

et al. 2022

Adv Compos Hybrid Mater

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Density-functional-theory approach to determine band offsets and dielectric breakdown properties across metal/crystal oxide and metal/amorphous oxide interfaces: A case study of Al/SiO2

Cited by 6 publications

References 47 publications

Toward a Unified Theory Correlating Electronic, Thermodynamic, and Mechanical Properties at Defective Al/SiO₂ Nanodevice Interfaces: An Application to Dielectric Breakdown

Toward a Unified Theory Correlating Electronic, Thermodynamic, and Mechanical Properties at Defective Al/SiO₂ Nanodevice Interfaces: An Application to Dielectric Breakdown

Electron Transport from Quantum Kinetic Monte Carlo Simulations

The electron transfer mechanism between metal and silicon oxide composites for triboelectric nanogenerators

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Density-functional-theory approach to determine band offsets and dielectric breakdown properties across metal/crystal oxide and metal/amorphous oxide interfaces: A case study of Al/SiO2

Cited by 6 publications

References 47 publications

Toward a Unified Theory Correlating Electronic, Thermodynamic, and Mechanical Properties at Defective Al/SiO2 Nanodevice Interfaces: An Application to Dielectric Breakdown

Toward a Unified Theory Correlating Electronic, Thermodynamic, and Mechanical Properties at Defective Al/SiO2 Nanodevice Interfaces: An Application to Dielectric Breakdown

Electron Transport from Quantum Kinetic Monte Carlo Simulations

The electron transfer mechanism between metal and silicon oxide composites for triboelectric nanogenerators

Contact Info

Product

Resources

About

Toward a Unified Theory Correlating Electronic, Thermodynamic, and Mechanical Properties at Defective Al/SiO₂ Nanodevice Interfaces: An Application to Dielectric Breakdown

Toward a Unified Theory Correlating Electronic, Thermodynamic, and Mechanical Properties at Defective Al/SiO₂ Nanodevice Interfaces: An Application to Dielectric Breakdown