Abstract
In this work, the structural, electronic and optical properties of Ce2S3 compound have been explored using CASTEP simulation code. We explore the crystal structure, lattice parameters, electronic band structure, the total density of states (TDOS), the partial density of states (PDOS) and the optical functions of the Ce2S3 compound using first-principles simulation based on density functional theory (DFT). The orthorhombic crystal structure with space group (Pnma) of Ce2S3 is stable both chemically and structurally. The lattice parameters of this compound are obtained by the optimization method. The lattice parameters measured in this study (a = 7.53 Å, b = 4.10 Å and c = 15.73 Å) indicate excellent agreement with experimental and previous theoretical results. The electronic properties are investigated using Perdew–Burke–Ernzerhof generalized gradient approximation (PBE-GGA) and GGA observe U approaches within DFT employing CASTEP code. The energy bandgap value reported in this study (Eg = 0.76 eV) is comparable to the previous theoretical value. This energy bandgap value shows that Ce2S3 belongs to the semiconductor category. The frequency-dependent dielectric function and some optical properties such as reflectivity, absorption coefficient, optical dielectric constant, optical conductivity and the energy loss function have also been calculated in the present work. The optical reflectivity is noted to be maximum in the ultraviolet region of the electromagnetic spectrum.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
E.D. Eastman, L. Brewer, L.A. Bromley, P.W. Gilles, and N.L. Lofgren, J. Am. Chem. Soc. 72, 2248 (1950).
J. Flahaut and M. Guittard, Comptesrendus 243, 1419 (1956).
T. Takeshita, K.A. GschneidnerJr, and B.J. Beaudry, J. Appl. Phys. 57, 4633 (1985).
C.M. Forster and W.B. White, J. Am. Ceram. Soc. 80, 273 (1997).
C.M. Forster and W.B. White, Mater. Res. Bull. 41, 448 (2006).
J.M. Tomczak, L.V. Pourovskii, L. Vaugier, A. Georges, and S. Biermann, PNAS 110, 904 (2012).
H.M. Smith, eds., High Performance Pigments, Vol. 4 (Darmstadt: Wiley-VCH, 2002), p. 27.
I.A. Kariper, Prog. Nat. Sci. Mater. Int. 24, 663 (2014).
I.A. Kariper, Mater. Res. 20, 1345 (2017).
S. Roméro, A. Mosset, P. Macaudière, and J.C. Trombe, J. Alloys Compd. 302, 118 (2000).
F. Marrot, A. Mosset, J.C. Trombe, P. Macaudière, and P. Maestro, J. Alloys Compd. 259, 145 (1997).
S. Hirai, K. Shimakage, Y. Saitou, and L. Brewer, J. Am. Ceram. Soc. 81, 145 (1998).
P. Maestro and D. Huguenin, J. Alloys Compd. 225, 520 (1995).
Y. Ding, J. Gu, T. Zhang, A.X. Yin, L. Yang, Y.W. Zhang, and C.H. Yan, JACS 134, 3255 (2012).
W. Dongri, Z. Yongqing, and Y. Shiyong, J. Rare Earths 35, 1042 (2017).
P. Hogan, High Temperature Synthesis of Sulphides of Cerium and Thermodynamic System Modeling, Master Thesis, University of Florida, 2002.
K. Gibbard, High Temperature Syntesis of Cerium Sulphides and Kinetic Modeling, Master of Science Thesis, University of Florida, 2005.
S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Haspani, P.J.H. Matt, K. Refson, M.C. Pyne, and Z. Kristallogr, Cryst. Mater. 220, 567 (2005).
J.P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
W. Kohn and L.J. Sham, Phys. Rev. 140, A1133 (1965).
M.C. Payne, M.P. Teter, D.C. Allan, T.A. Arias, and J.D. Joannopoulos, Rev. Mod. Phys. 64, 1045 (1992).
H.J. Monkhorst and J.D. Pack, Phys. Rev. B 13, 5188 (1976).
R. Windiks, E. Wimmer, L. Pourovskii, S. Biermann, and A. Georges, J. Alloys Compd. 459, 438 (2007).
T. Schleid and P. Lauxmann, J. Inorg. G. Chem. 625, 1053 (1999).
D.C. Ambrosch and J.O. Sofo, Comput. Phys. Commun. 175, 1 (2006).
M. Fox, Optical Properties of Solids (Oxford: Oxford University Press, 2001).
F. Wooten, Optical Properties of Solids (London: Academic Press, 1972).
H. Wang, Y.F. Wang, X.W. Cao, L. Zhang, M. Feng, and G.X. Lan, Phys. Stat. Sol. B. 246, 437 (2009).
S. Saha and T.P. Sinha, Phys. Rev. B. 62, 8828–8834 (2000).
A. Radzwan, R. Ahmed, A. Shaari, A. Lawal, Y. N. Malays, J. Fundam, Appl. Sci. 13, 285 (2017).
X. Zhang, D. Rao, R. Lu, K. Deng, and D. Chen, AIP Adv. 5, 057111 (2015).
Author information
Authors and Affiliations
Corresponding authors
Additional information
Publisher's Note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Arif Khalil, R.M., Hussain, M.I., Imran, M. et al. First-Principles Simulation of Structural, Electronic and Optical Properties of Cerium Trisulfide (Ce2S3) Compound. J. Electron. Mater. 50, 1637–1643 (2021). https://doi.org/10.1007/s11664-020-08478-z
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s11664-020-08478-z