Insights into the surface chemistry of tin oxide atomic layer deposition from quantum chemical calculations

Journal of Physical Chemistry C

Volumn 117, Issue 37, 2013, Pages 19056-19062

  Tanskanen, Jukka T ^a,b   Bent, Stacey F ^a  

^a Stanford University   (United States)

^b UNIVERSITY OF EASTERN FINLAND   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

GROWTH CHARACTERISTIC; GROWTH SURFACES; LOW DEPOSITION TEMPERATURE; PERTURBATION THEORY; QUANTUM CHEMICAL CALCULATIONS; REACTION BARRIERS; REACTION PATHWAYS; SURFACE OH GROUP;

DEPOSITION; QUANTUM CHEMISTRY; SURFACE CHEMISTRY; TIN; TIN OXIDES;

ATOMIC LAYER DEPOSITION;

EID: 84884552674     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp4063324     Document Type: Article

References (31)

1. Elam, J. W.; Baker, D. A.; Hryn, A. J.; Martinson, A. B. F.; Pellin, M. J.; Hupp, J. T. Atomic Layer Deposition of Tin Oxide Films Using Tetrakis(Dimethylamino) Tin J. Vac. Sci. Technol., A 2008, 26, 244-252
2. Vergöhl, M.; Malkomes, N.; Matthée, T.; Bräuer, G.; Richter, U.; Nickol, F.; Bruch, J. In Situ Monitoring of Optical Coatings on Architectural Glass and Comparison of the Accuracy of the Layer Thickness Attainable with Ellipsometry and Photometry Thin Solid Films 2001, 392, 258-264
3. 2 Thin Films by Atomic Layer Deposition and Chemical Vapour Deposition: A Comparative Study Thin Solid Films 2006, 514 (63) 63-6868-68
4. Park, S.; Son, Y.; Willis, W.; Suib, S.; Creasy, K. Tin Oxide Films Made by Physical Vapor Deposition-Thermal Oxidation and Spray Pyrolysis Chem. Mater. 1998, 10, 2389-2398
5. Isidorsson, J.; Granqvist, C. Electrochromism of Li-Intercalated Sn Oxide Films Made by Sputtering Sol. Energy Mater. Sol. Cells 1996, 44, 375-381
6. Puurunen, R. Surface Chemistry of Atomic Layer Deposition: A Case Study for the Trimethylaluminum/Water Process J. Appl. Phys. 2005, 97, 121301
7. Zaera, F. The Surface Chemistry of Atomic Layer Depositions of Solid Thin Films J. Phys. Chem. Lett. 2012, 3, 1301-1309
8. Du, X.; Du, Y.; George, S. M. In Situ Examination of Tin Oxide Atomic Layer Deposition using Quartz Crystal Microbalance and Fourier Transform Infrared Techniques J. Vac. Sci. Technol., A 2005, 23, 581-588
9. Mullings, M. N.; Hägglund, C.; Bent, S. F. Tin Oxide Atomic Layer Deposition from Tetrakis(dimethylamino)tin and Water J. Vac. Sci. Technol., A 2013, 31, 061503
10. Heo, J.; Hock, A. S.; Gordon, R. G. Low Temperature Atomic Layer Deposition of Tin Oxide Chem. Mater. 2010, 22, 4964-4973
11. Heo, J.; Kim, S. B.; Gordon, R. G. Atomic Layer Deposition of Tin Oxide with Nitric Oxide as an Oxidant Gas J. Mater. Chem. 2012, 22, 4599-4602
12. Dovesi, R.; Saunders, V. R.;; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.;; Pascale, F.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; D'Arco, P.; Llunell, M. CRYSTAL09 User's Manual; University of Torino: Torino, Italy, 2009.
13. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A. Gaussian 09, revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
14. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B 1996, 54, 11169-11186
15. Kresse, G.; Furthmüller, J. Efficiency of Ab-Initio Total Energy Calculations for Metals and Semiconductors Using a Plane-Wave Basis Set Comput. Mater. Sci. 1996, 6, 15-50
16. Perdew, J.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868
17. Adamo, C.; Barone, V. Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0 Model J. Chem. Phys. 1999, 110, 6158-6170
18. Karttunen, A. J.; Fassler, T. F.; Linnolahti, M.; Pakkanen, T. A. Structural Principles of Semiconducting Group 14 Clathrate Frameworks Inorg. Chem. 2011, 50, 1733-1742
19. Schafer, A.; Horn, H.; Ahlrichs, R. Fully Optimized Contracted Gaussian-Basis Sets for Atoms Li to Kr J. Chem. Phys. 1992, 97, 2571-2577
20. Weigend, F.; Ahlrichs, R. Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy Phys. Chem. Chem. Phys. 2005, 7, 3297-3305
21. Ren, J. Initial Growth Mechanism of Atomic Layer Deposition of ZnO on the Hydroxylated Si(100)-2×1: A Density Functional Theory Study Appl. Surf. Sci. 2009, 255, 5742-5745
22. Ardalan, P.; Dupont, G.; Musgrave, C. B. Reactions of Amino Acids on the Si(100)-2×1 Surface J. Phys. Chem. C 2011, 115, 7477-7486
23. Kelly, M. J.; Han, J. H.; Musgrave, C. B.; Parsons, G. N. In-Situ Infrared Spectroscopy and Density Functional Theory Modeling of Hafnium Alkylamine Adsorption on SiOH and SiH Surfaces Chem. Mater. 2005, 17, 5305-5314
24. Monkhorst, H. J.; Pack, J. D. Special Points for Brillouin-Zone Integrations Phys. Rev. B 1976, 13, 5188-5192
25. Schafer, A.; Huber, C.; Ahlrichs, R. Fully Optimized Contracted Gaussian Basis Sets of Triple Zeta Valence Quality for Atoms Li to Kr J. Chem. Phys. 1994, 100, 5829-5835
26. Kresse, G.; Joubert, D. From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method Phys. Rev. B 1999, 59, 1758-1775
27. 2 by Thermogravimetric Analysis Langmuir 2003, 19, 160-165
28. McCarthy, M. C.; Tamassia, F.; Woon, D. E.; Thaddeus, P. A Laboratory and Theoretical Study of Silicon Hydroxide SiOH J. Chem. Phys. 2008, 129, 184301
29. Luo, Y. R. In Comprehensive Handbook of Chemical Bond Energies; CRC Press: Boca Raton, FL, 2007.
30. Heo, J.; Kim, S. B.; Gordon, R. G. Atomic Layer Deposited Zinc Tin Oxide Channel for Amorphous Oxide Thin Film Transistors Appl. Phys. Lett. 2012, 101, 113507
31. Lee, Y. S.; Heo, J.; Siah, S. C.; Mailoa, J. P.; Brandt, R. E.; Kim, S. B.; Gordon, R. G.; Buonassisi, T. Ultrathin Amorphous Zinc-Tin-Oxide Buffer Layer for Enhancing Heterojunction Interface Quality in Metal-Oxide Solar Cells Energy Environ. Sci. 2013, 6, 2112-2118