Electron and hole trapping in polycrystalline metal oxide materials

Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences

Volumn 467, Issue 2131, 2011, Pages 2043-2053

  McKenna, Keith P ^a   Shluger, Alexander L ^b  

^a TOHOKU UNIVERSITY   (Japan)

^b UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

Density functional theory; Electron trapping; Hole trapping; Metal oxide; Polycrystallinity

Indexed keywords

ELECTRON TRAPPING; HOLE TRAPPING; METAL-OXIDE; POLYCRYSTALLINE METALS; POLYCRYSTALLINITY; TECHNOLOGICAL APPLICATIONS; WIDE-GAP INSULATORS;

DENSITY FUNCTIONAL THEORY; GRAIN BOUNDARIES; HOLE TRAPS; METALLIC COMPOUNDS; MICROELECTRONICS;

POLYCRYSTALLINE MATERIALS;

EID: 79959918176     PISSN: 13645021     EISSN: 14712946     Source Type: Journal    
DOI: 10.1098/rspa.2010.0518     Document Type: Conference Paper

References (49)

1. Asenov, A., Cathignol, A., Cheng, B., McKenna, K. P., Brown, A. R., Shluger, A. L. & Ghibaudo, G. 2008 Origin of the asymmetry in the magnitude of the statistical variability of n-and p-channel poly Si gate bulk MOSFETs. IEEE Electron. Dev. Lett. 29, 913. (doi:10.1109/LED.2008.2000843)
2. Benia, H.-M., Myrach, P., Gonchar, A., Risse, T., Nilius, N. & Freund, H.-J. 2010 Electron trapping in misfit dislocations of MgO thin films. Phys. Rev. B 81, 241415R. (doi:10.1103/PhysRevB. 81.241415)
3. Borghetti, J., Snider, G., Kuekes, P. J., Joshua Yang, J., Stewart, D. R. & Stanley Williams, R. 2010 Memristive switches enable stateful logic operations via material implication. Nature 464, 873. (doi:10.1038/nature08940)
4. Caruana, D. J. & Holt, K. B. 2010 Astroelectrochemistry: the role of redox reactions in cosmic dust chemistry. Phys. Chem. Chem. Phys. 12, 3072-3079. (doi:10.1039/b917817a)
5. Chaudhari, P. & Matthews, J. W. 1971 Coincidence twist boundaries between crystalline smoke particles. J. Appl. Phys. 42, 3063. (doi:10.1063/1.1660685)
6. 4. J. Mater. Sci. 41, 5061-5067. (doi:10.1007/s10853-006-0446-4) (Pubitemid 44326802)
7. Chua, A. L.-S., Benedek, N. A., Chen, L., Finnis, M. W. & Sutton, A. P. 2010 A genetic algorithm for predicting the structures of interfaces in multicomponent systems. Nat. Mater. 9, 418. (doi:10.1038/nmat2712)
8. Clarke, D. R. 1987 Grain boundaries in polycrystalline ceramics. Annu. Rev. Mater. Sci. 17, 57. (doi:10.1146/annurev. ms.17.080187.000421)
9. Clarke, D. R. 1999 Varistor ceramics. J. Am. Ceram. Soc. 82, 485. (doi:10.1111/j.1151-2916. 1999.tb01793.x)
10. Cox, P. A. & Williams, A. A. 1986 Surface excitons on ionic crystals. Surf. Sci. Lett. 175, L782-L786. (doi:10.1016/0039-6028 (86) 90232-3)
11. Dawson, I., Bristowe, P. D., Lee, M.-H., Payne, M. C., Segall, M. D. & White, J. A. 1996 First-principles study of a tilt grain boundary in rutile. Phys. Rev. B 54, 13727-13733. (doi:10.1103/PhysRevB.54.13727)
12. Duffy, D. M. 1986 Grain boundaries in ionic crystals. J. Phys. C: Solid State Phys. 19, 4393. (doi:10.1088/0022-3719/19/23/005)
13. Frisch, M. J., et al. 2004 Gaussian 03, Revision C.02. Wallingford, CT: Gaussian, Inc.
14. 2 sensors: current status and future prospects. Sensors and Actuators B: Chemical 26, 1-12. (doi:10.1016/0925-4005 (94) 01546-T)
15. Govind, N., Sushko, P. V., Hess, W. P., Valiev, M. & Kowalski, K. 2009 Excitons in potassium bromide: a study using embedded time-dependent density functional theory and equation-ofmotion coupled cluster methods. Chem. Phys. Lett. 470, 353. (doi:10.1016/j.cplett.2009.01.073)
16. Greutert, F. & Blatter, G. 1990 Electrical properties of grain boundaries in polycrystalline compound semiconductors. Semicond. Sci. Technol. 5, 111. (doi:10.1088/0268-1242/5/2/001)
17. Harding, J. H., Harris, D. J. & Parker, S. C. 1999 Computer simulation of general grain boundaries in rocksalt oxides. Phys. Rev. B 60, 2740. (doi:10.1103/PhysRevB.60.2740)
18. Hilgenkamp, H. & Mannhart, J. 2002 Grain boundaries in high-Tc superconductors. Rev. Mod. Phys. 74, 485-549. (doi:10.1103/RevModPhys.74.485)
19. Kizuka, T., Iijima, M. & Tanaka, N. 1998 Atomic process of electron-irradiation-induced grain-boundary migration in a MgO tilt boundary. Phil. Mag. A 77, 413. (doi:10.1080/01418619808223761)
20. Kohyama, M. 2002 Computational studies of grain boundaries in covalent materials. Model. Simul. Mater. Sci. Eng. 10, R31. (doi:10.1088/0965-0393/10/3/ 202) (Pubitemid 34682699)
21. Kresse, G. & Furthmüller, J. 1996a Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. J. Comput. Mater. 6, 15-50. (doi:10.1016/0927-0256 (96) 00008-0) (Pubitemid 126412269)
22. Kresse, G. & Furthmüller, J. 1996b Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169-11186. (doi:10.1103/PhysRevB.54.11169)
23. Lewis, G. V. & Catlow, C. R. A. 1985 Potential models for ionic oxides. J. Phys. C: Solid State Phys. 18, 1149. (doi:10.1088/0022-3719/18/6/010)
24. Martinelli, R. U. & Fisher, D. G. 1974 The application of semiconductors with negative electron affinity surfaces to electron emission devices. Proc. IEEE 62, 1339. (doi:10.1109/PROC.1974.9626)
25. McKenna, K. P. & Shluger, A. L. 2008 Electron-trapping polycrystalline materials with negative electron affinity. Nat. Mater. 7, 859-862. (doi:10.1038/nmat2289)
26. McKenna, K. P. & Shluger, A. L. 2009a Electronic properties of defects in polycrystalline dielectric materials. Microelectron. Eng. 86, 1751-1755. (doi:10.1016/j.mee.2009.03.125)
27. McKenna, K. P. & Shluger, A. L. 2009b First-principles calculations of defects near a grain boundary in MgO. Phys. Rev. B. 79, 224116. (doi:10.1103/PhysRevB.79.224116)
28. 2. Appl. Phys. Lett. 95, 222111. (doi:10.1063/1.3271184)
29. 2. Phys. Rev. Lett. 99, 155504. (doi:10.1103/ PhysRevLett.99.155504) (Pubitemid 47569113)
30. Parkin, S. S. P., Kaiser, C., Panchula, A., Rice, P. M., Hughes, B., Samant, M. & Yang, S.-H. 2004 Giant tunnelling magnetoresistance at room temperature with MgO (100) tunnel barriers. Nat. Mater. 3, 862. (doi:10.1038/nmat1256)
31. 2 high-k gate stacks. IEEE International Electron Devices Meeting Technical Digest 725-728. (Pubitemid 40928396)
32. Rohlfing, M., Wang, N.-P., Krüger, P. & Pollmann, J. 2003 Image states and excitons at insulator surfaces with negative electron affinity. Phys. Rev. Lett. 91, 256802. (doi:10.1103/PhysRevLett.91.256802)
33. Saha, S. K. 2010 Modeling Process Variability in Scaled CMOS Technology. IEEE Design Test Comput. 27, 8-16. (doi:10.1109/MDT.2010.50)
34. Saylor, D. M., Morawiec, A. & Rohrer, G. S. 2003 Distribution of grain boundaries in magnesia as a function of five macroscopic parameters. Acta Mater. 51, 3663. (doi:10.1016/S1359-6454 (03) 00181-2)
35. Seto, J. Y. W. 1975 The electrical properties of polycrystalline silicon films. J. Appl. Phys. 46, 5247. (doi:10.1063/1.321593)
36. Shluger, A. L., McKenna, K. P., Sushko, P. V., Ramo, D. M. & Kimmel, A. V. 2009 Modelling of electron and hole trapping in oxides. Model. Simul. Mater. Sci. Eng. 17, 084004. (doi:10.1088/0965-0393/17/8/084004)
37. Sushko, P. V., Shluger, A. L. & Catlow, C. R. A. 2000 Relative energies of surface and defect states: ab initio calculations for the MgO (001) surface. Surf. Sci. 450, 153-170. (doi:10.1016/S0039-6028 (00) 00290-9) (Pubitemid 30585350)
38. 3. Nat. Mater. 5, 312. (doi:10.1038/nmat1614)
39. Takeuchi, A., Nagahamab, H. & Hashimotoa, T. 2004 Surface electrification of rocks and charge trapping centers. Phys. Chem. Earth, Parts A/B/C 29, 359-366. (doi:10.1016/j.pce.2003.09.016) (Pubitemid 38672785)
40. Valiev, M., et al. 2010 NWChem: an open-source computational chemistry package. Comput. Phys. Commun. X, X.
41. Vink, T. J., Balkenende, A. R., Verbeek, R. G. F. A., van Hal, H. A. M. & de Zwart, S. T. 2002 Materials with a high secondary-electron yield for use in plasma displays. Appl. Phys. Lett. 80, 2216. (doi:10.1063/1.1464229) (Pubitemid 34635974)
42. von Alfthan, S., Haynes, P. D., Kaski, K. & Sutton, A. P. 2006 Are the structures of twist grain boundaries in silicon ordered at 0 K? Phys. Rev. Lett. 96, 055505. (doi:10.1103/PhysRevLett. 96.055505)
43. Walker, P. M., Mizuta, H., Uno, S., Furuta, Y. & Hasko, D. G. 2004 Improved off-current and subthreshold slope in aggressively scaled poly-Si TFTs with a single grain boundary in the channel. IEEE Trans. Electron. Dev. 51, 212-219. (doi:10.1109/TED.2003.821577)
44. Wang, Z., Tsukimoto, S., Saito, M. & Ikuhara, Y. 2009 Individual charge-trapping dislocations in an ionic insulator. Appl. Phys. Lett. 95, 184101. (doi:10.1063/1.3259778)
45. Waser, R., Dittmann, R., Staikov, G. & Szot, K. 2009 Redox-based resistive switching memories-nanoionic mechanisms, prospects, and challenges. Adv. Mater. 21, 2632. (doi:10.1002/adma.200900375)
46. Watson, G. W., Kelsey, E. T., de Leeuw, N. H., Harris, D. J. & Parker, S. C. 1996 Atomistic simulation of dislocations, surfaces and interfaces in MgO. J. Chem. Soc., Faraday Trans. 92, 433. (doi:10.1039/ft9969200433)
47. Yan, Y., Chisholm, M. F., Duscher, G., Maiti, A., Pennycook, S. J. & Pantelides, S. T. 1998 Impurity-induced structural transformation of a MgO grain boundary. Phys. Rev. Lett. 81, 3675. (doi:10.1103/PhysRevLett.81.3675)
48. Yan, Y., Noufi, R. & Al-Jassim, M. M. 2006 Grain-boundary physics in polycrystalline CuInSe2 revisited: experiment and theory. Phys. Rev. Lett. 96, 205501. (doi:10.1103/PhysRevLett. 96.205501)
49. Yanev V. et al. 2008 Tunneling atomic-force microscopy as a highly sensitive mapping tool for the characterization of film morphology in thin high-k dielectrics. Appl. Phys. Lett. 92, 252910. (doi:10.1063/1.2953068)