Optoelectronic Analysis of CdGa₂X₄ (X= S, Se): A Promising Material for Solar Cells

Abstract:

In this paper, the optoelectronic nature of the CdGa₂X₄ (X = S, Se) solar cell materials are examined using full potential linear augmented plane wave (FP-LAPW) method as embodied in WIEN2K code. In present computation, we have used most suitable modified Backe-Johnson (mBJ) potential under the framework of density functional theory (DFT). The calculated electronic properties like energy band structure and density of states spectra show that these materials exhibit a direct band gap (Γ–Γ) result of 3.22 eV and 2.36 eV for CdGa₂S₄ and CdGa₂Se₄ compounds, respectively. Absorption spectra for CdGa₂X₄ (X = S, Se) compounds have been studied and it has been found that above the band gap, absorption are taking place and it covers wide visible spectrum energy range. On the basis of calculated band gap, density of states and absorption coefficient spectra, it is found that these compounds can be suitably applicable in optoelectronic devices such as solar cell. The evaluated properties pose well agreement with available experimental data.

• Periodical: Materials Science Forum (Volume 900)
• Pages: 69-73
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.900.69
• Online since: July 2017
• Authors: Pancham Kumar*, Jagrati Sahariya, Amit Soni, K.C. Bhamu
• Keywords: Electronic Structure, Fp-LAPW, Optical Properties

References

[1] N. N Syrub, V. E Tezlevan, Energetic band structure and optical spectra of CdGa2Se4, CdGa2S4 and CdAl2S4 crystals, Physica B: Condensed Matter, 210 (1995) 43-48.

DOI: 10.1016/0921-4526(94)00918-l

[2] M.F. Cabrera, Ab initio study of the vibrational and electronic properties of CdGa2S4 and CdGa2Se4 under pressure, Journal of Physics: Condensed Matter, 13 (2001) 10117.

[3] A.M. Salem, Optical constants and associated functions of CdGa2Se4 thin films, Journal of physics D: Applied physics, 36 (2003) 1030-1035.

[4] M.M. El-Nahass, H.S. Soliman, E.A.A. El-Shazly, Heat treatment effect on the structural and optical properties of CdGa2S4 thin films, Mod. Phys. Lett. B, 17 (2003) 771.

DOI: 10.1142/s0217984903005378

[5] I. V Bodnar, V.Y. Rud, Y.V. Rud, Growth and properties of CdGa2S4 single crystals, Inorganic materials, 40 (2003) 102-106.

DOI: 10.1023/b:inma.0000016081.55152.47

[6] V.Y. Rud, Y.V. Rud, A.A. Vaipolin, I.V. Bodnar, N. Fernelius, Semiconductor Structures, Interfaces, and Surfaces, Semiconductors, 37 (2003) 1283-1290.

DOI: 10.1134/1.1626209

[7] A. Vaipolin, Y.A. Nikolaev, I.K. Polushina V.Y. Rud, Y.V. Rud, E.I. Terukov, N. Fernelius, Photosensitive structures based on CdGa2Se4 single crystals, Semiconductors, 37 (2003) 553-558.

DOI: 10.1134/1.1575360

[8] S.M. Sosovska, O.M. Yurchenko, Y.E. Romanyuk, I.D. Olekseyuk, O.V. Parasyuk, Phase diagram of the CdGa2Se4−Bi2Se3 system and growth of CdGa2Se4 single crystals, Journal of Alloys and Compounds, 417 (2005) 127–130.

DOI: 10.1016/j.jallcom.2005.09.031

[9] A. A Lavrentyev, B.V. Gabrelian, I.Y. Nikiforov, O.V. Parasyuk, O.Y. Khyzhun, Electronic structure of cadmium selenogallate CdGa2Se4 studied using ab initio calculations and X-ray photoelectron spectroscopy, Journal of alloys and compounds, 481 (2009).

DOI: 10.1016/j.jallcom.2009.03.057

[10] O. Gomis, R. Vilaplana, F.J. Manjon, E.P. Gonzalez, J.L. Solano, High pressure optical and vibrational properties of CdGa2Se4: Order-disorder processes in adamantine compounds, Journal of applied phys., 111 (2011) 013518.

DOI: 10.1063/1.3675162

[11] M.M. El-Nahass, E.A.A. El-Shazly, A.M. A El-Barry, H.S.S. Omar, Electrical conductivity and dielectric properties of cadmium thiogallate CdGa2S4 thin films, J. Mater Sci. 46 (2011) 5743-5750.

DOI: 10.1007/s10853-011-5529-1

[12] S.H. Ma, Z.Y. Jiao, X. Z Zhang, Structural, electronic, and optical properties of defect-chalcopyrite structure CdGa2X4(X=S, Se) compounds, Mater Sci, 47 (2012) 3849-3854.

DOI: 10.1007/s10853-011-6240-y

[13] S. N Mustafaeva, M. M Asadov, D. T Guseinov, X-ray dosimetry of copper-doped CdGa2S4 single crystals, 15 (2012) 358-359.

DOI: 10.15407/spqeo15.04.358

[14] A.N. Georgobiani, T. G Kerimova, R.A. Guliev, Radiative recombination in CdGa2S4 single crystals, Inorganic materials, 47 (2010) 112-115.

DOI: 10.1134/s0020168511020063

[15] A.H. Reshak, S.A. Khan, Dispersion of the second harmonic generation from CdGa2X4 (X = S, Se) defect chalcopyrite: DFT calculations, Journal of Alloys and Compounds, 595 (2014) 125-130.

DOI: 10.1016/j.jallcom.2013.12.267

[16] P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties, Vienna University of Technology, Vienna, Austria, (2014).

[17] F. Tran, P. Blaha, Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential, Phys. Rev. Lett. 102 (2009) 226401-1–226401-4.

DOI: 10.1103/physrevlett.102.226401