The structural, electronic and magnetic properties of the 3d TM (V, Cr, Mn, Fe, Co, Ni and Cu) doped ZnO nanotubes: A first-principles study

Science China: Physics, Mechanics and Astronomy

Volumn 55, Issue 3, 2012, Pages 428-435

  Zhang, JianMin ^a   Gao, Dan ^a   Xu, KeWei ^b  

^a SHAANXI NORMAL UNIVERSITY   (China)

^b XI'AN UNIVERSITY OF ARTS AND SCIENCE   (China)

Author keywords

Dilute magnetic semiconductors; First principles; Transition metal atoms; Zno nanotubes

Indexed keywords

3D TRANSITION; CR-DOPED; CU-DOPED; D ORBITALS; DILUTE MAGNETIC SEMICONDUCTORS; DOPED ZNO; ELECTRONIC AND MAGNETIC PROPERTIES; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; HALF METALS; HUND'S RULE; MN-DOPED; NEAREST NEIGHBORS; ORBITALS; SPINTRONIC APPLICATIONS; STRUCTURAL DISTORTIONS; TRANSITION METAL ATOMS; ZNO NANOTUBE;

ATOMS; CALCULATIONS; CHROMIUM; MAGNETIC MOMENTS; MAGNETIC PROPERTIES; MANGANESE; NANOTUBES; ZINC OXIDE;

COPPER;

EID: 84862793182     PISSN: 16747348     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11433-012-4657-1     Document Type: Article

References (52)

1. Hachigo A, Nakahata H, Higaki K, et al. Heteroepitaxial growth of ZnO films on diamond (111) plane by magnetron sputtering. Appl Phys Lett, 1994, 65: 2556-2558.
2. Morkoc H, Strite S, Cao G B, et al. Large-band-gap SiC, III-V nitride, and II-VI ZnSe-based semiconductor device technologies. J Appl Phys, 1994, 76: 1363-1398.
3. Cao H, Xu J Y, Zhang D Z. Spatial confinement of laser light in active random media. Phys Rev Lett, 2000, 84: 5584-5587.
4. Bagnall D M, Chen Y F, Zhu M Y, et al. Room temperature excitonic stimulated emission from zinc oxide epilayers grown by plasma-assisted MBE. J Cryst Growth, 1998, 184: 605-609. (Pubitemid 128635393)
5. Tang Z K, Wong G K L, Yu P, et al. Room-temperature ultraviolet laser emission from self-assembled ZnO microcrystallite thin films. Appl Phys Lett, 1998, 72: 3270-3272. (Pubitemid 128673625)
6. Wang Z L, Song J H. Piezoelectric nanogenerators based on zinc oxide nanowire arrays. Science, 2006, 312: 242-246.
7. Dietl T, Ohno H, Matsukura F, et al. Zener model description of ferromagnetism in zinc-blende magnetic semiconductors. Science, 2000, 287: 1019-1022. (Pubitemid 30094353)
8. Ueda K, Tabata H, Kawai T. Magnetic and electric properties of transition-metal-doped ZnO films. Appl Phys Lett, 2001, 79: 988- 990. (Pubitemid 33600591)
9. xO thin films. Appl Phys Lett, 2002, 80: 3358-3360. (Pubitemid 34599988)
10. xO epitaxial thin films. Appl Phys Lett, 2002, 80: 4561-4563.
11. Neal J R, Behan A J, Ibrahim R M, et al. Room-temperature magneto- optics of ferromagnetic transition-metal-doped ZnO thin films. Phys Rev Lett, 2006, 96: 197208.
12. Yuan P F, Ding Z J, Ju X. Theoretical study on the structural and elastic properties of ZnO nanotubes. Chin Phys Lett, 2008, 25: 1030-1033.
13. Huang M H, Mao S, Feick H, et al. Room-temperature ultraviolet nanowire nanolasers. Science, 2001, 292: 1897-1899. (Pubitemid 32538361)
14. Kind H, Yan H, Messer B, et al. Nanowire UV photodetector and optical switches. Adv Mater, 2002, 14: 158-160.
15. Zhang B P, Binh N T, Wakatsuki K, et al. Formation of highly aligned ZnO tubes on sapphire (0001) substrates. Appl Phys Lett, 2004, 84: 4098-4100.
16. Xing Y J, Xi Z H, Xue Z Q, et al. Optical properties of the ZnO nanotubes synthesized via vapor phase growth. Appl Phys Lett, 2003, 83: 1689-1691.
17. Wu J J, Liu S C, Wu C T, et al. Heterostructures of ZnO-Zn coaxial nanocables and ZnO nanotubes. Appl Phys Lett, 2002, 81: 1312- 1314.
18. Pan Z W, Dai Z R, Wang Z L. Nanobelts of semiconducting oxides. Science, 2001, 291: 1947-1949.
19. Yang J, Li S, Zhao Y, et al. Size dependence and spatial variation of electronic structure in nonpolar ZnO nanobelts. J Phys Chem C, 2009, 113: 4804-4808.
20. Li J Y, Zhang Q, Peng H Y, et al. Diameter-controlled vapor-solid epitaxial growth and properties of aligned ZnO nanowire arrays. J Phys Chem C, 2009, 113: 3950-3954.
21. Zhou H L, Li Z A. Synthesis of nanowires, nanorods and nanoparticles of ZnO through modulating the ratio of water to methanol by using a mild and simple solution method. Mater Chem Phys, 2005, 89: 326-331.
22. Iijima S. Helical microtubules of graphitic carbon. Nature, 1991, 354: 56-58. (Pubitemid 21896780)
23. Tu Z C, Hu X. Elasticity and piezoelectricity of zinc oxide crystals, single layers, and possible single-walled nanotubes. Phys Rev B, 2006, 74: 035434.
24. Shen X, Allen P B, Muckerman J T, et al. Wire versus tube: Stability of small one-dimensional ZnO nanostructures. Nano Lett, 2007, 7: 2267-2271. (Pubitemid 47310118)
25. Fathalian A, Jalilian J. First principle study of unzipped zinc oxide nanotubes. Phys Lett A, 2010, 374: 4695-4699.
26. Husain M M. Computation of structural and electronic properties of single-wall II-VI compound nanotubes. Phys E, 2009, 41: 1329-1337.
27. Chowdhury R, Adhikari S, Scarpa F. Elasticity and piezoelectricity of zinc oxide nanostructure. Phys E, 2010, 42: 2036-2040.
28. Wang B L, Nagase S, Zhao J J, et al. The stability and electronic structure of single-walled ZnO nanotubes by density functional theory. Nanotechnology, 2007, 18: 345706.
29. Kresse G, Joubert D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys Rev B, 1999, 59: 1758-1775.
30. Kresse G, Hafner J. Ab initio molecular dynamics for liquid metals. Phys Rev B, 1993, 47: 558-561.
31. Kresse G, Hafner J. Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. Phys Rev B, 1994, 49: 14251-14269.
32. Kresse G, Furthmüller J. Ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci, 1996, 6: 15-50. (Pubitemid 126412269)
33. 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.
34. Perdew J P, Burke S, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett, 1996, 77: 3865-3868. (Pubitemid 126631804)
35. Monkhorst H J, Pack J D. Special points for Brillouin-zone intergrations. Phys Rev B, 1976, 13: 5188-5192.
36. Shishkin M, Kresse G. Implementation and performance of frequency- dependent GW method within PAW framework. Phys Rev B, 2006, 74: 035101.
37. Shishkin M, Kresse G. Self-consistent GW calculations for semiconductors and insulators. Phys Rev B, 2007, 75: 235102.
38. Shishkin M, Marsman M, Kresse G. Accurate quasiparticle spectra from self-consistent GW calculations with vertex corrections. Phys Rev Lett, 2007, 99: 246403.
39. Paier J, Marsman M, Hummer K, et al. Screened hybrid density functionals applied to solids. J Chem Phys, 2006, 124: 154709.
40. Paier J, Marsman M, Kresse G. Why does the B3LYP hybrid functional fail for metals? J Chem Phys, 2007, 127: 024103.
41. Stroppa A, Kresse G. Unraveling the Jahn-Teller effect in Mn-doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional. Phys Rev B, 2009, 79: 201201.
42. 2: A self-doped double exchange freeomagnet. Phys Rev Lett, 1998, 80: 4305-4308. (Pubitemid 128621908)
43. Jonker G H, Van Santen J H. Ferromagnetic compounds of manganese with perovskite structure. Physica, 1950, 16: 337-349.
44. Van Santen J H, Jonker G H. Electrical conductivity of ferromagnetic compounds of manganese with perovskite structure. Physica, 1950, 16: 599-600.
45. 3. Phys Rev B, 1976, 13: 4918-4921.
46. 3. Phys Rev B, 1991, 43: 7991-7999.
47. 3. Phys Rev B, 1995, 20: 14103-14109.
48. 3 system. Phys Rev B, 1996, 53: 1146-1160.
49. De Groot R A, Mueller F M, Van Engen P G, et al. New class of materials: half-metallic ferromagnets. Phys Rev Lett, 1983, 50: 2024- 2027.
50. Zener C. Interaction between the d shells in the transition metals. Phys Rev, 1951, 81: 440-444.
51. Zener C. Interaction between the d-shells in the transition metals. II. Ferromagnetic compounds of manganese with perovskite structure. Phys Rev, 1951, 82: 403-405.
52. Anderson P W, Hasegawa H. Considerations on double exchange. Phys Rev, 1955, 100: 675-681.