First Principles Study of the Influence of the Local Steric Environment on the Incorporation and Migration of NO in a-SiO₂

Abstract:

The NO anneal has been shown to effectively remove 99% of defects in SiC based devices. However, the details of interactions of NO molecules with amorphous (a)-SiO₂ and SiC/SiO₂ interface are still poorly understood. We use DFT simulations to investigate the NO incorporation energies in a-SiO₂, and how these are affected by the steric environment. The results explain the ease with which NO molecules incorporate into a-SiO₂ and give an insight into the diffusion paths they take during annealing. We highlight the importance of exhaustive sampling for exploring NO diffusion pathways.

• Periodical: Materials Science Forum (Volume 963)
• Pages: 194-198
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.963.194
• Online since: July 2019
• Authors: Manesh V. Mistry*, Jonathon Cottom, K. Patel, A.M. El-Sayed, Gregor Pobegen, Thomas Aichinger, Alexander L. Shluger
• Keywords: Amorphous SiO₂, Migration, NO Anneal, NO Passivation, SiC/SiO₂ Interface

References

[1] R. M. Van Ginhoven, H. Jónsson, and L. R. Corrales, Silica glass structure generation for ab initio calculations using small samples of amorphous silica,, Phys. Rev. B, vol. 71, no. 2, p.024208, (2005).

DOI: 10.1103/physrevb.71.024208

[2] A. Roder, W. Kob, and K. Binder, Structure and dynamics of amorphous silica surfaces,, J. Chem. Phys., vol. 114, no. 17, p.7602–7614, (2001).

DOI: 10.1063/1.1360257

[3] G. Pacchioni, L. Skuja, and D. L. Griscom, Defects in SiO2 and Related Dielectrics: Science and Technology. Springer Netherlands, (2012).

DOI: 10.1007/978-94-010-0944-7

[4] T. Bakos, S. N. Rashkeev, and S. T. Pantelides, Reactions and Diffusion of Water and Oxygen Molecules in Amorphous,, Phys. Rev. Lett., vol. 88, no. 5, p.055508, (2002).

[5] W. Orellana, Energetic of nitrogen incorporation reactions in SiO2,, Appl. Phys. Lett., vol. 84, no. 6, p.933–935, (2004).

DOI: 10.1063/1.1646466

[6] M. S. Munde, D. Z. Gao, and A. L. Shluger, Diffusion and aggregation of oxygen vacancies in amorphous silica,, J. Phys. Condens. Matter, vol. 29, no. 24, (2017).

DOI: 10.1088/1361-648x/aa6f9a

[7] S. Plimpton, Fast Parallel Algorithms for Short – Range Molecular Dynamics,, J. Comput. Phys., vol. 117, p.1–19, (1995).

[8] A. C. T. Van Duin, S. Dasgupta, F. Lorant, and W. A. Goddard, ReaxFF: A reactive force field for hydrocarbons,, J. Phys. Chem. A, vol. 105, no. 41, p.9396–9409, (2001).

DOI: 10.1021/jp004368u

[9] M. Guidon, J. Hutter, and J. VandeVondele, Robust Periodic Hartree- Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets,, J. Chem. Theory Comput., vol. 5, no. 11, p.3010–3021, (2009).

DOI: 10.1021/ct900494g

[10] S. Goedecker, M. Teter, and J. Hutter, Separable dual-space Gaussian pseudopotentials,, Phys. Rev. B, vol. 54, no. 3, p.1703–1710, Jul. (1996).

DOI: 10.1103/physrevb.54.1703

[11] J. Hutter, M. Iannuzzi, F. Schiffmann, and J. Vandevondele, Cp2k: Atomistic simulations of condensed matter systems,, Wiley Interdiscip. Rev. Comput. Mol. Sci., vol. 4, no. 1, (2014).

DOI: 10.1002/wcms.1159

[12] M. Guidon, J. Hutter, and J. VandeVondele, Auxiliary Density Matrix Methods for Hartree{\textminus}Fock Exchange Calculations,, vol. 6, no. 8, p.2348–2364, (2010).

DOI: 10.1021/ct1002225

[13] M. Guidon, J. Hutter, and J. Vandevondele, Auxiliary density matrix methods for Hartree-Fock exchange calculations,, J. Chem. Theory Comput., vol. 6, no. 8, p.2348–2364, (2010).

DOI: 10.1021/ct1002225

[14] K. Vollmayr, W. Kob, and K. Binder, Cooling-rate effects in amorphous silica: A computer-simulation study,, Phys. Rev. B - Condens. Matter Mater. Phys., vol. 54, no. 22, p.15808–15827, (1996).

DOI: 10.1103/physrevb.54.15808