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The properties of high valence difference W doped ZnO films (WZO) are investigated by means of plane wave pseudo-potential method based on the density-functional theory (DFT) and pulsed DC magnetron sputtering technique. The theoretical result shows after incorporation of W the Fermi level enters into the conduction band, showing that a typical n-type metallic characteristic and the optical band gap Eg* increase significantly. The carriers originate from the orbits of W 5d, O 2p and Zn 3d. Moreover, the increase of the lattice constant is due to the longer bond length of W-O and lattice distortion. The experimental results demonstrate that the deposited WZO film grows preferentially in the (002) crystallographic direction but the lattice constant increases. The resistivity decreases from 1.35 10-2 cm to 1.55 10-3 cm and the optical bandgap extends from 3.27 eV to 3.48 eV compared with those of ZnO. The average transmittance is over 83 % in a wavelength range from 400 to 1100 nm. The experimental results are in good agreement with the theoretical results, showing that the WZO thin film has a great potential application as transparent conductive oxide.
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Keywords:
- WZO film /
- first principles /
- magnetron sputtering /
- solar cell
[1] Granqvist C G, Hultaker A 2002 Thin Solid Films 411 1
[2] Lewis B G, Paine D C 2000 MRS Bull. 25 22
[3] [4] [5] Ginley D S, Bright C 2000 MRS Bull. 25 15
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[40] [41] Ding J J, Chen H X, Ma S Y 2010 Appl. Surf. Sci. 256 4304
[42] Karazhanov S Z, Ravindran P, Kjekshus A, Fjellvag H, Grossner U, Svensson B G 2006 J. Appl. Phys. 100 043709
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[48] Selvan J A A, Delahoy A E, Guo S Y, Li Y M 2006 Sol. Energy Mater. Sol. Cells 90 3371
[49] [50] [51] Burstein E 1954 Phys. Rev. 93 632
[52] Moss T S 1954 Proc. Phys. Soc. London, Sect. B 67 775
[53] -
[1] Granqvist C G, Hultaker A 2002 Thin Solid Films 411 1
[2] Lewis B G, Paine D C 2000 MRS Bull. 25 22
[3] [4] [5] Ginley D S, Bright C 2000 MRS Bull. 25 15
[6] [7] Chopra K L, Major S, Pandya D K 1983 Thin Solid Films 102 1
[8] [9] Granqvist C G 2007 Sol. Energy Mater. Sol. Cells 91 1529
[10] Berginski M, Hpkes J, Schlute M, Schpe G, Stiebig H, Wuttig M 2007 J. Appl. Phys. 101 074903
[11] [12] [13] Zhu H, Hpkes J, Bunte E, Owen J, Huang S M 2011 Sol. Energy Mater. Sol. Cells 95 964
[14] Sang B S, Kushiya K, Okumura D, Yamase O 2001 Sol. Energy Mater. Sol. Cells 67 237
[15] [16] [17] Kim J Y, Lee K, Coates N E, Moses D, Nguyey T, Dante M, Heeger A J 2007 Science 317 222
[18] [19] Meng Y, Yang X, Chen H, Shen J, Jiang Y, Zhang Z, Hua Z 2001 Thin Solid Films 394 218
[20] Jung S M, Kim Y H, Kim S I, Yoo S I 2011 Curr. Appl. Phys. 11 S191
[21] [22] [23] Ngoma B D, Mpahane T, Manyala N, Nemraoui O, Buttner U, Kana J B, Fasasi A Y, Maaza M, Beye A C 2009 Appl. Surf. Sci. 255 4153
[24] Liu X C, Ji Y J, Zhao J Q, Liu L Q, Sun Z P, Dong H L 2010 Acta Phys. Sin. 59 4925 (in Chinese) [刘小村, 季燕菊, 赵俊卿, 刘立强, 孙兆鹏, 董和磊 2010 59 4925]
[25] [26] [27] Liu J J 2010 Acta Phys. Sin. 59 6446 (in Chinese) [刘建军 2010 59 6446]
[28] Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[29] [30] [31] Ceperley D M, Alder B J 1980 Phys. Rev. Lett. 45 566
[32] Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048
[33] [34] Vanderbilt D 1990 Phys. Rev. B 41 7892
[35] [36] [37] Zhang F C, Zhang Z Y, Zhang W H, Yan J F, Yun J N 2009 Acta Optica Sinica 29 1025 (in Chinses) [张富春, 张志勇, 张威虎, 阎军峰, 贠江妮 2009 光学学报 29 1025]
[38] [39] Fang Z B, Tan Y S, Liu X Q, Yang Y H, Wang Y Y 2004 Chin. Phys. 13 1330
[40] [41] Ding J J, Chen H X, Ma S Y 2010 Appl. Surf. Sci. 256 4304
[42] Karazhanov S Z, Ravindran P, Kjekshus A, Fjellvag H, Grossner U, Svensson B G 2006 J. Appl. Phys. 100 043709
[43] [44] Xu Y N, Ching W Y 1993 Phys. Rev. B 48 4335
[45] [46] [47] Ghosh S, Sarkar A, Chaudhuri S, Pal A K 1991 Thin Solid Films 205 64
[48] Selvan J A A, Delahoy A E, Guo S Y, Li Y M 2006 Sol. Energy Mater. Sol. Cells 90 3371
[49] [50] [51] Burstein E 1954 Phys. Rev. 93 632
[52] Moss T S 1954 Proc. Phys. Soc. London, Sect. B 67 775
[53]
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