Study on Electronic and Optical Properties of Al-Doped ZnS from Density Function Theory

Abstract:

Using ab-initio ultrasoft pseudopotential plane wave approximation method based on density functional theory (DFT), a systematic investigation on electronic and optical properties of ZnS with and without Al-doping has been performed. Calculation results show that Al-doping narrows the band gap of ZnS systems and Al-doped ZnS system changes from semiconductor into metal through the Mott transition. Moreover, with Al-doping increasing, the increase of absorption coefficient and redshift of absorption spectra are obtained. Absorption spectra of pure ZnS and Al-doped ZnS are in good agreement with the experimental results.

• Periodical: Advanced Materials Research (Volumes 734-737)
• Pages: 2405-2410
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.734-737.2405
• Online since: August 2013
• Authors: Ai Ling Wu, Li Guan, Ting Kun Gu, Pei Yuan Feng
• Keywords: Al-Doped ZnS, Density Functional Theory (DFT), Electronic Properties, Optical Property

References

[1] M.Bredal, J.Merikhi: J. Mat. Sci. Vol. 33 (1998),P.471-476.

[2] D. Jassby, M.Wiesner:Langmuir: theACS journal of surfaces and colloids. Vol.27(2011), P.902-908.

[3] S. Kim, T. Kim, M. Kang, S.K. Kwak, T.W. Yoo, L.S. Park, I. Yang, S. Hwang, J.E. Lee, S.K. Kim et al:Journal of the American Chemical Society.Vol.134(2012), P.3804-3809.

DOI: 10.1021/ja210211z

[4] P. Jiang, J. Jie, Y.Yu, Z. Wang, C. Xie, X. Zhang, C. Wu, L. Wang, Z. Zhu, L. Luo: Journal of Materials Chemistry.Vol.22(2012), P.6856-6861.

[5] C. Liu, Z. Liu, J. Li, Y. Li, J. Han, Y. Wang, Z. Liu, J. Ya:Microelectronic Engineering. Vol.103(2013), P.12-16.

[6] I.R. Pala, S.L. Brock: ACS applied materials & interfaces, Vol.4 (2012), P.2160-2167.

[7] Y. Liu, J. Hu, T. Zhou, R. Che, J. Li:Journal of Materials Chemistry. Vol.21 (2011), P.16621-16627.

[8] A.Kudo, M.Sekizawa: Catal.Lett. Vol.58(1999), P.241-243.

[9] I.Tsuji , A. Kudo: J. Photochem. Photobiol. A. Vol.156 (2003), P.249-252.

[10] T. Arai, S. Senda, Y. Sato, H.Takahashi, K. Shinoda, B. Jeyadevan, K. Tohji: Chem. Mater. Vol. 20 (2008), P.1997-2000.

[11] M. Muruganandham, Y. Kusumoto: J. Phys. Chem. C. Vol.113 (2009), P.16144-16150.

[12] I. Tsuji, H. Kato, A. Kudo: Chem. Mater., Vol.18 (2006), P.1969-1975.

[13] I. Tsuji, H. Kato, H. Kobayashi, and A. Kudo: J. Phys. Chem. B. Vol.109 (2005),P.7323-7329.

[14] W. Zhang, Z. Zhong, Y. Wang, R. Xu: J. Phys. Chem. C Vol.112(2008),P.17635-17642.

[15] K. Nagamani, N. Revathi, P. Prathap, Y. Lingappa, K.T. Ramakrishna Reddy: Current Applied Physics. Vol.12 (2012), P.380-384

DOI: 10.1016/j.cap.2011.07.031

[16] P. Prathap, N. Revathi, Y.P.V. Subbaiah, K.T. Ramakrishna Reddy, R.W. Miles: Solid State Sciences. Vol.11 (2009), P.224-232

DOI: 10.1016/j.solidstatesciences.2008.04.020

[17] K. Nagamani, P. Prathap, Y. Lingappa, R. W. Miles, K.T. R. Reddy: Physics Procedia. Vol. 25 (2012), P.137-142.

DOI: 10.1016/j.phpro.2012.03.062

[18] M. D. Segall, P. J. D.Lindan, M. J.Probert, C. J.Pickard, P. J. Hasnip, S. J.Clark, M. C. Payne: J. Phys. Condens. Matte. Vol.14 (2002), P.2717-2774.

DOI: 10.1088/0953-8984/14/11/301

[19] J. P. Perdew, K.Burke, M. Ernzerhof: Phys. Rev. Lett. Vol.77 (1996), P.3865-3868.

DOI: 10.1103/physrevlett.77.3865

[20] T.H. Fischer, J. Almőf: J. Phys. Chem.Vol.96 (1992), P.9768-9774.

[21] H. J.Monkhorst, J. D. Pack: Phys. Rev. B Vol.13 (1976), P.5188-5192.

[22] D. Gallagher, X. Hong, A. Nurmikko: Phys. Rev. Lett., Vol.72 (1994), P. 416-419.

[23] R. M. Martin: Electronic Structure: Basic Theory and Practical Methods; (CambridgeUniversity Press, Cambridge England 2004).