화학공학소재연구정보센터
홈 로그인 로그아웃 연락처 사이트맵
Korean Journal of Materials Research, Vol.20, No.9, 463-466, September, 2010
DOI10.3740/MRSK.2010.20.9.463  Export Citation
ZnO 박막 성장을 위한 Zn 전구체와 Si (001) 표면과의 초기 반응
Initial Reaction of Zn Precursors with Si (001) Surface for ZnO Thin-Film Growth
김대희†, 이가원1, 김영철†
  • 한국기술교육대학교 신소재공학과
  • 1충남대학교 전자공학과
Dae-Hee Kim†, Ga-Won Lee1, and Yeong-Cheol Kim†
  • Department of Materials Engineering, Korea University of Technology and Education, Cheonan, 330-708, Korea
  • 1Department of Electronics Engineering, Chungnam National University, Daejeon, 305-764, Korea
E-mail:,
We studied the initial reaction mechanism of Zn precursors, namely, di-methylzinc (Zn(CH3)2, DMZ) and diethylzinc (Zn(C2H5)2, DEZ), for zinc oxide thin-film growth on a Si (001) surface using density functional theory. We calculated the migration and reaction energy barriers for DMZ and DEZ on a fully hydroxylized Si (001) surface. The Zn atom of DMZ or DEZ was adsorbed on an O atom of a hydroxyl (.OH) due to the lone pair electrons of the O atom on the Si (001) surface. The adsorbed DMZ or DEZ migrated to all available surface sites, and rotated on the O atom with low energy barriers in the range of 0.00-0.13 eV. We considered the DMZ or DEZ reaction at all available surface sites. The rotated and migrated DMZs reacted with the nearest .OH to produce a uni-methylzinc (.ZnCH3, UMZ) group and methane (CH4) with energy barriers in the range of 0.53-0.78 eV. In the case of the DEZs, smaller energy barriers in the range of 0.21-0.35 eV were needed for its reaction to produce a uni-ethylzinc (.ZnC2H5, UEZ) group and ethane (C2H6). Therefore, DEZ is preferred to DMZ due to its lower energy barrier for the surface reaction.
Keywords:ZnO;ALD;Zn precursor;density functional theory
  1. Look DC, Mater. Sci. Eng., B80, 383 (2001)
  2. Huang MH, Mao S, Feick H, Yan H, Wu Y, Kind H, Weber E, Russo R, Yang P, Science, 292, 1897 (2001)
  3. Wang HT, Kang BS, Ren F, Tien LC, Sadik PW, Norton DP, Pearton SJ, Lim J, Appl. Phys. Lett., 86, 243503 (2005)
  4. Law M, Greeme LE, Johnson JC, Saykally R, Yang P, Nat. Mater., 4, 255 (2005)
  5. Pearton SJ, Norton DP, Ip K, Heo YW, Steiner T, Prog. Mater. Sci., 50(3), 293 (2005)
  6. Hazra SK, Basu S, Solid-State Electron., 49(7), 1158 (2005)
  7. Muthukumar S, Gorla CR, Emanetoglu NW, Liang S, Lu Y, J. Cryst. Growth, 225(2-4), 197 (2001)
  8. Assuncao V, Fortunato E, Marques A, Aguas H, Ferreira I, Costa MEV, Martins R, Thin Solid Films, 427(1-2), 401 (2003)
  9. Jagar S, Szyszka B, Szczyrbowski J, Bauer G, Surf. Coating. Tech., 98, 1304 (1998)
  10. Hung NL, Kim H, Kim D, Korean J. Mater. Res., 20(5), 235 (2010)
  11. Park SY, Jung H, Ahn E, Nguyen LH, Kang Y, Kim H, Kim D, Korean J. Mater. Res., 18(12), 655 (2008)
  12. Masuda S, Kitamura K, Okumura Y, Miyatake S, J. Appl. Phys., 93, 1624 (2003)
  13. Carcia PF, McLean RS, Reilly MH, Nunes Jr G, Appl. Phys. Lett., 82, 1117 (2003)
  14. Fortunato EMC, Barquinha PMC, Pimentel ACMBG, Goncalves AMF, Marques AJS, Pereira LMN, Martins RFP, Adv. Mater., 17(5), 590 (2005)
  15. Banerjee AN, Ghosh CK, Chattopadhyay KK, Minoura H, Sarkar AK, Akiba A, Kamiya A, Endo T, Thin Solid Films, 496(1), 112 (2006)
  16. Yamada A, Sang B, Konagai M, Appl. Surf. Sci., 112, 216 (1997)
  17. Lujala V, Skarp J, Tammenmaa M, Suntola T, Appl. Surf. Sci., 82-83, 34 (1994)
  18. Yousfi EB, Fouache J, Lincot D, Appl. Surf. Sci., 153(4), 223 (2000)
  19. Ott AW, Chang RPH, Mater. Chem, Phys., 58, 132 (1999)
  20. Kim SK, Hwang CS, Park SHK, Yun SJ, Thin Solid Films, 478(1-2), 103 (2005)
  21. Lim SJ, Elam JW, Pellin MJ, Thin Solid Films, 516, 6158 (2008)
  22. King DM, Liang XH, Li P, Weimer AW, Thin Solid Films, 516(23), 8517 (2008)
  23. Triboulet R, Perriere J, Progr. Cryst. Growth Char. Mater., 47, 65 (2003)
  24. Guest MF, Hillier IH, Saunders VR, J. Organomet. Chem., 44, 59 (1972)
  25. Maung N, J. Mol. Struct., 434, 255 (1998)
  26. Kim YS, Won YS, Hagelin-Weaver H, Omenetto N, Anderson T, J. Phys. Chem. A, 112(18), 4246 (2008)
  27. Ren J, Appl. Surf. Sci., 255(11), 5742 (2009)
  28. Dong L, Sun QQ, Shi Y, Guo HW, Liu H, Wang C, Ding SJ, Zhang DW, Thin Solid Films, 517(15), 4355 (2009)
  29. Kresse G, Hafner J, Phys. Rev. B, 47, 558 (1993);ibid 49, 14251 (1994). (1993)
  30. Kresse G, Furthmuller J, Comput. Mat. Sci., 6, 15 (1996)
  31. Kresse G, Furthmuller J, Phys. Rev. B, 54, 11169 (1996)
  32. Kresse G, Joubert D, Phys. Rev. B, 59, 1758 (1999)
  33. Wood DM, Zunger A, J. Phys. A, 18, 1343 (1985)
  34. Pulay P, Chem. Phys. Lett., 73, 393 (1980)
  35. Sheppard D, Terrell R, Henkelman G, J. Chem. Phys., 128, 134106 (2008)