Abstract
Optical properties of ZnO doped with Silicon and Aluminum were studied by first principle calculations using the density functional theory. The optical absorption, transmittance and optical constants are investigated using the full potential-linearized augmented plane wave method with the generalized gradient approximation and mBJ approximation, implemented in Wien2k package. With the mBJ approximation the direct optical gap of a pure ZnO is about 3.34 eV, which is in good agreement with experimental results. The behavior of the transmittance and the absorption of the Al-doped ZnO are higher and better than those of the Si-doped ZnO. The transmittance of Al-doped ZnO is stable and high in the visible light range and can reach 96 % at 400 nm. This confirms the physical characteristics that can present Al to be used as suitable transparent material electrodes in solar cells.
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Blaha, P., Schwarz, K.: WIEN2k. Vienna University of Technology, Austria (2006)
Chopra, K.I., Major, S., Pandya, D.K.: Transparent conductors—a status review. Thin solid films. 102, 1–46 (1983)
Freeouf, J.L.: Far-ultraviolet reflectance of II–VI compounds and correlation with the Penn–Phillips gap. Phys. Rev. B 7, 3810 (1972)
Gabas, M., Gota, S., Ramos-Barrado, J.R., Sánchez, M., Barrett, N.T., Avila, J., Sacchi, M.: Unraveling the conduction mechanism of Al-doped ZnO films by valence band soft X-ray photoemission spectroscopy. Appl. Phys. Lett. 86, 042104 (2005)
Ginley, D.S., Bright, C.: Special issue of transparent conducting oxides. MRS Bull. 25, 15–18 (2000)
Gupta, T.K.: Application of zinc oxide varistors. J. Am. Ceram. Soc. 73, 1817–1840 (1990)
Hengehold, R.L., Almassy, R.J., Pedrotti, F.L.: Electron energy-loss and ultraviolet-reflectivity spectra of crystalline ZnO. Phys. Rev. B 1, 4784–4790 (1970)
Kim, D., Yun, I., Kim, H.: Fabrication of rough Al doped ZnO films deposited by low pressure chemical vapor deposition for high efficiency thin film solar cells. Curr. Appl. Phys. 10, 459–462 (2010)
Kossanyi, J., Kouyate, D., Pouliquen, J., Ronfard-Haret, J.C., Valat, P., Oelkrug, D., Mammel, U., Kelly, G.P., Wilkinson, F.: Photoluminescence of semiconducting zinc oxide containing rare earth ions as impurities. J. Lumin. 46, 17–24 (1990)
Kuo, S.-Y., Chen, W.-C., Lai, F.-I., Cheng, C.-P., Kuo, H.-C., Wang, S.-C., Hsieh, W.-F.: Effects of doping concentration and annealing temperature on properties of highly-oriented Al-doped ZnO films. J. Cryst. Growth 287, 78–84 (2006)
Landolt-Bornstein, N.S.: Semiconductors, vol. 17. Springer, Berlin (1982)
Liang, W.Y., Yoffe, A.D.: Transmission spectra of ZnO single crystals. Phys. Rev. Lett. 20, 59–62 (1968)
Liu, M., Kitai, A.H., Mascher, P.: Point defects and luminescence centres in zinc oxide and zinc oxide doped with manganese. J. Lumin. 54, 35–42 (1992)
Lucas, B., El Amrani, A., Moliton, A., Dilhan, M.: Effect of ZnO film thickness on the performance of organic light emitting diodes. Superlattices Microstruct. 42, 357–360 (2007)
Ma, J., Feng, J.: Electrical and optical properties of ZnO:Al films prepared by an evaporation method. Thin Solid Films 279, 213–215 (1996)
Mihailovic, M., Henneghien, A.L., Faure, S., Disseix, P., Leymarie, J., Vasson, A., Buell, D.A., Semond, F., Morhain, C., Zuniga Perez, J.: Optical and excitonic properties of ZnO films. Opt. Mater. 31, 532–536 (2009)
Natsume, Y., Sakata, H., Hirayama, T.: Low-temperature electrical conductivity and optical absorption edge of ZnO films prepared by chemical vapour deposition. Phys. Status Solidi A 148, 485–495 (1995)
Özgür, Ü., Alivov, Y.I., Liu, C., Teke, A., Reshchikov, M.A., Dogan, M.A., Avrutin, V., Cho, S.-J., Morkoç, H.: A comprehensive review of ZnO materials and devices. J. Appl. Phys. 98, 041301 (2005)
Pankove, J.I.: Optical Processes in Semiconductors. Dover, New York (1971)
Peng, W., Zeng, Y., Zhang, C.-B., Yan, Y.-H.: First-principles study on La-doped ZnO used as transparent electrode for optoelectronic device. Int. J. Phys. Sci. 7(14), 2174–2180 (2012)
Perdew, J.P., Chevary, J.A., Vosko, S.H., Jackson, K.A., Pederson, M.R., Singh, D.J., Fiolhais, C.: Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B 46(23), 6671–6687 (1992)
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996)
Peterson, M., Wanger, F., Hufnagel, L., Scheffler, M., Blaha, P., Schwarz, K.: Improving the efficiency of FP-LAPW calculations. Comput. Phys. Commun. 126(3), 294–309 (2000)
Phillips, J.M., Cava, R.J., Thomas, G.A., Carter, S.A., Kwo, J., Siegrist, T.: Zinc-indium-oxide: a high conductivity transparent conducting oxide. Appl. Phys. Lett. 67, 2246–2248 (1995)
Poelman, D., Smet, P.F.: Methods for the determination of the optical constants of thin films from single transmission measurements: a critical review. J. Phys. D: Appl. Phys. 36, 1850–1857 (2003)
Rahnamaye Aliabad, H.A., Hosseini, S.M., Kompany, A., Youssefi, A., Attaran Kakhki, E.: Optical properties of pure and transition metal-doped indium oxide. Phys. Status Solidi (b) 246(5), 1072–1081 (2009)
Roth, A.P., Webb, J.B., Williams, D.P.: Absorption edge shift in ZnO thin films at high carrier densities. Solid State Commun. 39, 1269–1271 (1981)
Sharma, P., Gupta, A., Rao, K.V., Owens, F.J., Sharma, R., Ahaja, R., Guillen, J.M.O., Johansson, B., Gehring, G.A.: Ferromagnetism above room temperature in bulk and transparent thin films of Mn-doped ZnO. Nature Mater. 2, 673–677 (2003)
Srikant, V., Clarke, D.R.: Optical absorption edge of ZnO thin films: the effect of substrate. J. Appl. Phys. 81, 6357–6364 (1997)
Srikant, V., Clarke, D.R.: Anomalous behavior of the optical band gap of nanocrystalline zinc oxide thin films. J. Mater. Res. 12, 1425–1428 (1997)
Thomas, D.G.: The exciton spectrum of zinc oxide. J. Phys. Chem. Solids 15, 86–96 (1960)
Tran, F., Blaha, P.: Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys. Rev. Lett. 102, 226401 (2009)
Wang, M., Lee, K.E., Hahn, S.H., Kim, E.J., Kim, S., Chung, J.S., Shin, E.W., Park, C.: Optical and photoluminescent properties of sol–gel Al-doped ZnO thin films. Mater. Lett. 61, 1118–1121 (2007)
Wang, X., Wu, G.: Optical constants of crystallized TiO2 coatings prepared by sol–gel process. Materials 6, 2819–2830 (2013)
Wooten, F.: Optical Properties of Solids. Academic Press, New York (1972)
Wu, H.-C., Peng, Y.-C., Shen, T.-P.: Electronic and optical properties of substitutional and interstitial si-doped ZnO. Materials 5, 2088–2100 (2012)
Yu, L., Li, D., Zhao, S., Li, G., Yang, K.: First principles study on electronic structure and optical properties of ternary GaAs:Bi alloy. Materials 5, 2486–2497 (2012)
Zafar, S., Ferekides, F., Morel, D.L.: Characterization and analysis of ZnO: Al deposited by reactive magnetron sputtering. J. Vac. Sci. Technol. A 13, 2177–2182 (1995)
Zuo, J.A., Erbe, A.: Optical and electronic properties of native zinc oxide films on polycrystalline Zn. Phys. Chem. Chem. Phys. 12, 11467–11476 (2010)
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Abbassi, A., Ez-Zahraouy, H. & Benyoussef, A. First principles study on the electronic and optical properties of Al- and Si-doped ZnO with GGA and mBJ approximations. Opt Quant Electron 47, 1869–1880 (2015). https://doi.org/10.1007/s11082-014-0052-7
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DOI: https://doi.org/10.1007/s11082-014-0052-7