Analysis of defects on BN nano-structures using high-resolution electron microscopy and density-functional calculations

Ultramicroscopy

Volumn 108, Issue 11, 2008, Pages 1484-1489

  Bengu, Erman ^a   Marks, Laurence D ^b   Ovali, Rasim V ^a   Gulseren, Oguz ^a  

^a BILKENT UNIVERSITY   (Turkey)

^b Northwestern University   (United States)

Author keywords

Fullerenes and related materials; Interfaces and thin films; Microscopy of surfaces; Models of film growth; Total energy and cohesive energy calculations

Indexed keywords

ATOMIC PHYSICS; ATOMS; BORON; BORON NITRIDE; CUBIC BORON NITRIDE; DEFECTS; DISCRETE FOURIER TRANSFORMS; EPITAXIAL GROWTH; HIGH RESOLUTION ELECTRON MICROSCOPY; IMAGE ENHANCEMENT; NITRIDES; NONMETALS; NUCLEATION; POINT DEFECTS; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS; THICK FILMS;

ATOMIC GEOMETRIES; ATOMIC MODELING; ATOMIC STRUCTURES; BASAL PLANES; CUBIC BORON NITRIDE (C BN); CUBIC PHASE; DENSITY-FUNCTIONAL CALCULATIONS; DFT CALCULATIONS; FINE STRUCTURES; FULLERENES AND RELATED MATERIALS; HEXAGONAL BORON-NITRIDE; INTERFACES AND THIN FILMS; MICROSCOPY OF SURFACES; MODELS OF FILM GROWTH; NANO-STRUCTURES; SIMULATED IMAGING; SUBSTRATE SURFACES; TEM IMAGES; THIN FILM SYNTHESIS; TOTAL ENERGIES; TOTAL ENERGY AND COHESIVE ENERGY CALCULATIONS; TRANSIENT PHASE; TRANSIENT PHASES;

DATA STRUCTURES;

NANOMATERIAL;

ARTICLE; DENSITY FUNCTIONAL THEORY; ENERGY TRANSFER; MODEL; TRANSMISSION ELECTRON MICROSCOPY;

EID: 52949088622     PISSN: 03043991     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ultramic.2008.04.097     Document Type: Article

References (41)

1. Bundy F.P., Hall H.T., and Wentorf R.H. J. Chem. Phys. 38 (1955) 1114
2. Bundy F.P., and Wentorf R.H. J. Chem. Phys. 38 (1963) 1144
3. Vel L., Demazeau G., and Etourneau J. Mater. Sci. Eng. B 10 (1991) 49
4. Sokolowski M., Sokolowska A., Rusek A., Romanowski Z., Gokieli B., and Gajewska M. J. Cryst. Growth 52 (1981) 165
5. Davila C.C., Bengu E., Marks L.D., and Kirk M. Diamond Relat. Mater. 8 (1999) 1091
6. Mirkarimi P.B., McCarty K.F., and Medlin D.L. Mater. Sci. Eng. Rep. 21 (1997) 47
7. Mckenzie D.R., Mcfall W.D., Sainy W.G., Davis C.A., and Collins R.E. Diamond Relat. Mater. 2 (1993) 970
8. Mckenzie D.R., Cockayne D.H., Muller D.A., Murakawa M., Miyake S., Watanabe S., and Fallon P. J. Appl. Phys. 70 (1991) 3007
9. Shtansky D.B., Takamura Y.Y., Yoshida T., and Ikuhara Y. Sci. Technol. Adv. Mater. 1 (2000) 219
10. Kulisch W., and Reinke S. Diamond Films Technol. 7 (1997) 105
11. Reinke S., Kuhr M., and Kulisch W. Diamond Relat. Mater. 4 (1995) 272
12. Uhlmann S., Frauenheim T., and Stephan U. Phys. Rev. B 51 (1995) 3287
13. Lifshitz Y., Kasi S.R., Rabalais J.W., and Eckstein W. Phys. Rev. B 41 (1990) 10468
14. Dworschak W., Jung K., and Ehrhardt H. Thin Solid Films 254 (1995) 65
15. Robertson J., Gerber J., Sattel S., Weiler M., Jung K., and Ehrhardt H. Appl. Phys. Lett. 66 (1995) 3287
16. Feldermann H., Merk R., Hofsass H., Ronning C., and Zheleva T. Appl. Phys. Lett. 74 (1999) 1552
17. Franke E., Schubert M., Woollam J.A., Hecht J.D., Wagner G., Neumann H., and Bigl F. J. Appl. Phys. 87 (2000) 2593
18. Hofsass H., Feldermann H., Merk R., Sebastian M., and Ronning C. Appl. Phys. A 66 (1998) 153
19. Mirkarimi P.B., Medlin D.L., McCarty K.F., Dibble D.C., Clift W.M., Knapp J.A., and Barbour J.C. J. Appl. Phys. 82 (1997) 1617
20. Collazo-Davila C., Bengu E., Leslie C., and Marks L.D. Appl. Phys. Lett. 72 (1998) 314
21. Bengu E., and Marks L.D. Phys. Rev. Lett. 86 (2001) 2385
22. Bengu E., Collazo-Davila C., Grozea D., Landree E., Widlow I., Guruz M., and Marks L.D. Microsc. Res. Tech. 42 (1998) 295
23. Collazo-Davila C., Landree E., Grozea D., Jayaram G., Plass R., Stair P.C., and Marks L.D. J. Microsc. Soc. Am. 1 (1995) 267
24. Azevedo S., Kaschny J.R., de Castilho C.M.C., and de Brito Mota F. Nanotechnology 18 (2007) 495707
25. Zobelli A., Ewels C.P., Gloter A., Seifert G., Stephan O., Csillag S., and Colliex C. Nano Lett. 6 (2006) 1955
26. Kresse G., and Hafner J. Phys. Rev. B 48 (1993) 13115
27. Kresse G., and Furthmüller J. Comput. Mater. Sci. 6 (1996) 15
28. Kresse G., and Furthmüller J. Phys. Rev. B 54 (1996) 11169
29. Kresse G., and Joubert D. Phys. Rev. B 59 (1999) 1758
30. Blöchl P.E. Phys. Rev. B 50 (1994) 17953
31. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1994) 6671
32. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
33. EDM 2.0.1; 〈www.numis.northwestern.edu/edm〉 using conditions for a Hitachi H9000 microscope for an acceleration voltage of 300 kV, spherical aberration coefficient for the objective lens; Cs=1.1 mm, the halfwidth of a Gaussian spread of focus due to chromatic aberration; DEL=60 Å, and the semi-angle of incident beam convergence; TH=1.0 mrad.
34. Loiseau A., Willaime F., Demoncy N., Hug G., and Pascard H. Phys. Rev. Lett. 76 (1996) 4737
35. Alexandre S.S., Mazzoni M.S.C., and Chacham H. Appl. Phys. Lett. 75 (1999) 61
36. Jensen F., and Toflund H. Chem. Phys. Lett. 201 (1993) 89
37. Blase X., De Vita A., Charlier J.-C., and Car R. Phys. Rev. Lett. 80 (1998) 1666
38. Schmidt T.M., Baierle R.J., Piquini P., and Fazzio A. Phys. Rev. B 67 (2003) 113407
39. Alexandre S.S., Chacham H., and Nunes R.W. Phys. Rev. B 63 (1999) 045402
40. Fowler P.W., Rogers K.M., Seifert G., Terrones M., and Terrones H. Chem. Phys. Lett. 299 (1999) 359
41. E. Bengu, O. Gulseren, Unpublished work on 8-fold and 10-fold BN rings; simulated images from BN basal planes with 8-fold or 10-fold defects were found to bear resemblance to structures pointed out in figure 3 (a). However, total energy values calculated for 8-fold and 10-fold BN rings using the same procedure detailed in section 3 of this paper, were significantly higher than those calculated for 4-fold and 5-fold BN rings.