Abstract
We present the findings of our study, which employed the full-potential linearized augmented plane wave (FP-LAPW+lo) method, to investigate the structural, electronic, and optical characteristics of indium sulfide In2S3 in its cubic (α) and tetragonal (β) phases. Crystal structure optimizations were performed using the standard generalized gradient approximation and local density approximation for the exchange-correlation functional. The electronic structure and linear optical properties were evaluated using the modified Becke–Johnson (mBJ) potential. Our calculations closely match the experimental values for the structural parameters. The computed band gap reveals that In2S3 exhibits a direct band gap semiconductor behavior in the α phase, while in the β phase, it demonstrates an indirect band gap. These results are in excellent agreement with experimental observations. Additionally, we provide a comprehensive analysis of the calculated optical properties, including the dielectric function and refractive index.
REFERENCES
J. Koaib, I. Halidou, M. Kraini, et al., Ind. J. Phys. 97, 73 (2023). https://link.springer.com/article/10.1007/ s12648-021-02238-3
F. Aousgi, Y. Trabelsi, A. Sbai, B. Khalfallah, and R. Chtourou, J. Chem. Eng. Mater. 10, 5 (2022).
M. F. Cansizoglu, R. Engelken, H. W. Seo, and T. Karabacak, ACS Nano 4, 733 (2010). https://doi.org/10.1021/nn901180x
A. Timoumi, B. Tiss, W. Zayoud, et al., Mater. Sci. Semicond. 148, 106717 (2022). https://doi.org/10.1016/j.mssp.2022.106717
A. M. A. Haleem, S. Mutsum, and I. Masaya, Mater. Sci. Appl. 3, 802 (2012).
M. A. Mughal, M. J. Newell, J. Vangilder, et al., J. Electrochemi. Soc. 162, 1638 (2015). https://doi.org/10.1149/2.0431507jes
V. M. Kumbhar, V. M. Belekar, S. A. Jadhav, and P. S. Patil, Russ. J. Phys. Chem. B 17, 222 (2023). https://link.springer.com/article/10.1134/s19907-93123010232
K. Otto, A. Katerski, O. Volobujeva, A. Mere, and M. Krunks, Energy Procedia 3, 63 (2011). https://doi.org/10.1016/j.egypro.2011.01.011
S. Siering, A. Eicke, D. Hariskos, et al., Thin Solid Films 451, 562 (2004). https://doi.org/10.1016/j.egypro.2011.01.011
S. Gall, N. Barreau, F. Jacob, S. Harel, J. Kessler, Thin Solid Films 515, 6076 (2007). https://doi.org/10.1016/j.tsf.2006.12.089
N. Revathi, P. Prathap, R. W. Miles, K. T. R. Reddy, Sol. Energy Mater. Sol. Cells 94, 1487 (2010). https://doi.org/10.1016/j.solmat.2010.02.044
R. Alaya, K. Kourchid, Y. Althaqafi, M. Mbarki, and A. Rebey, Russ. J. Phys. Chem. B 17, 868 (2023). https://link.springer.com/article/10.1134/S1990793123-040024
G. K. H. Madsen, P. Blaha, K. Schwarz, E. Sjstedt, and L. Nordstrӧm, Phys. Rev. B 64, 195134 (2001). https://doi.org/10.1103/PhysRevB.64.195134
J. Heyd, J. E. Peralta, G. E. Scuseria, and R. L. Martin, J. Chem. Phys. 123, 174101 (2005). https://doi.org/10.1063/1.2085170
F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009). https://doi.org/10.1103/PhysRevLett.102.226401
A. D. Becke, E. R. Johnson, J. Chem. 124, 221101 (2006). https://doi.org/10.1063/1.2213970
O. K. Anderson, Phys. Rev. B 12, 3060 (1975). https://doi.org/10.1103/PhysRevB.12.3060
P. Hohenberg, W. Kohn, Phys. Rev. B 136, 864 (1964). https://doi.org/10.1103/PhysRev.136.B864
H. J. Monkhorst, J. D. Pack, Phys. Rev. B 13, 5188 (1976). https://doi.org/10.1103/PhysRevB.13.5188
W. T. Kim, J. Appl. Phys. 60, 2631 (1986). https://doi.org/10.1063/1.337137
N. Barreau, Sol. Energy 83, 363 (2009). https://doi.org/10.1016/j.solener.2008.08.008
R. Diehl and R. Nitsche, J. Cryst. Growth, 20, 38 (1973). https://doi.org/10.1016/0022-0248(73)90034-1
Y. Sharma and P. Srivastava, Mater. Chem. Phys. 135, 385 (2012). https://doi.org/10.1016/j.matchemphys.2012.04.064
Z. Zhao, Y. Cao, J. Yi, et al., Chem. Phys. Chem. 13, 1551 (2012). https://doi.org/10.1002/cphc.201100968
T. Sall, A. Nafidi, B. M. Soucase, J. Semicond. 35, 063002 (2014). https://doi.org/10.1088/1674-4926/35/6/063002
P. Pistor, J. M. M. Alvarez, M. Leon, et al., S. Lehmanne, Acta Cryst. B 72, 410 (2016). .https://doi.org/10.1107/S2052520616007058
Y. X. Chen, K. Kitahara, and T. Takeuchi, J. Appl. Phys. 118, 245103 (2015). https://doi.org/10.1063/1.4939210
K. Kambas, A. Anagnostopoulas, S. Ves, B. Ploss, and J. Spyridelies, Phys. Status Solidi B 127, 201 (1985). https://doi.org/10.1002/pssb.2221270119
Z. Zhao, J. Yi, D. Zhou, Comput. Mater. Sci. 73, 139 (2013). https://doi.org/10.1016/j.commatsci.2013.02.027
M. Kundakci, A. Ates, A. Astam, and M. Yildirim, Phys. E: Low-Dimens. Syst. Nanostructures 40, 600 (2008). https://doi.org/10.1016/j.physe.2007.08.145
N. A. Allsop, A. Schönmann, A. Belaidi, et al., Thin Solid Films 513, 52 (2006). https://doi.org/10.1016/j.tsf.2006.01.019
J. Sterner, J. Malmstrom, L. Stolt, Prog. Photovolt.: Res. Appl. 13, 179 (2005). https://doi.org/10.1002/pip.595
C. D. Kim, H. Lim, H. L. Park, et al., Thin Solid Films 224, 69 (1993). https://doi.org/10.1016/0040-6090(93)90460-7
Li-chia and Jhih-lin Shih, RSC Adv. 6, 12561 (2016). https://doi.org/10.1039/C5RA24370J
D. R. Anfimov, Ig. S. Golyak, O. A. Nebritova I. L. Fufurin, Russ. J. Phys. Chem. B 16, 834 (2022). https://link.springer.com/article/10.1134/S1990793122050165
I. B. Vintaykin, I. S. Golyak, P. A. Korolev, et al., Russ. J. Phys. Chem. B 45, 413 (2021). https://link.springer.com/article/10.1134/S1990793121030131
D. R. Penn, Phys. Rev. B 128, 2093 (1962). https://doi.org/10.1103/PhysRev.128.2093
N. Bouguila, M. Karini, I. Halidou, et al., J. Electron. Mater. 45, 1 (2016). https://doi.org/10.1007/s11664015-3953-8
S. Gorai and S. Chaudhuri, Mat. Chem. Phys. 89, 332 (2005). https://doi.org/10.1016/j.matchemphys.2004.09.009
Funding
This work was supported by ongoing institutional funding. No additional grants to carry out or direct this particular research were obtained.
Author information
Authors and Affiliations
Corresponding author
Ethics declarations
The authors of this work declare that they have no conflicts of interest.
Additional information
Publisher’s Note.
Pleiades Publishing remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Kourchid, K., Alaya, R., Bouguila, N. et al. Theoretical Predictions of Structural, Electronic, and Optical Properties of α and β Phases of In2S3. Russ. J. Phys. Chem. B 18, 37–48 (2024). https://doi.org/10.1134/S1990793124010317
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1990793124010317