Mechanical and thermal properties versus effective cubic lattice constant in Cu2-II-IV-VI4 quaternary compounds

Authors

  • Marouane Djellal Faculté des sciences et de la technologie, Université de Bordj Bou Arreridj, Bordj BouArreridj, 34000, Algérie
  • Aymen Mebarki Faculté des sciences et de la technologie, Université de Bordj Bou Arreridj, Bordj BouArreridj, 34000, Algérie
  • Abdelfateh Benmakhlouf Faculté des sciences et de la technologie, Université de Bordj Bou Arreridj, Bordj BouArreridj, 34000, Algérie
  • Salah Daoud Laboratory of Materials and Electronic Systems (LMSE), Faculty of Sciences and Technology, Bordj Bou Arreridj University, 34000 Bordj Bou Arreridj, Algeria

DOI:

https://doi.org/10.14419/ijac.v10i1.32053

Published:

2022-06-08

Keywords:

Cu2-II-IV-VI4 Semiconductors, Least-Squares Fit, Thermal Properties, Effective Cubic Lattice Constant, Microhardness

Abstract

The present work aims to study the dependence of the bulk modulus B and the Debye temperature θD with the effective cubic lattice constant aeff of some Cu2-II-IV-VI4 compounds. We are also studied the correlation between the bulk modulus B, the Debye temperature θD, the microhardness H and the melting point Tm.

The fits of the data of the bulk modulus B and the Debye temperature θD versus the effective cubic lattice constant aeff show that B of Cu2-II-IV-VI4 semiconducting materials decreases almost linearly with increase of the effective cubic lattice constant aeff, while that of Debye Temperature θD decreases exponentially with a rising of the effective cubic lattice constant aeff. The coefficients of the correlation were found at around -0.78 for the bulk modulus B, and at around -0.94 for the Debye temperature, respectively.

For the bulk modulus B, the best fit was obtained using the following expression: B = - 596.52 aeff + 393.4, where B is expressed in GPa, and aeff in nm, while that of θD is: θD = 165.46 + 3.8 exp (-57.2 aeff), respectively. The average error on the estimation of B was found at around 10%, while that on the estimation of θD is only around 4.5%, respectively. Our expressions perhaps used with high accurate to predict the bulk modulus B and the Debye temperature θD of other quaternary Cu2-II-IV-VI4 semiconducting materials.

References

[1] X. He, and H. Shen, "First-principles study of elastic and thermo-physical properties of kesterite-type Cu2ZnSnS4", Physica B: Condensed Matter, Vol. 406, No. 24, (2011), pp. 4604–4607. https://doi.org/10.1016/j.physb.2011.09.035.

[2] S. Daoud, and A. Latreche, "Comment on density functional investigation on electronic structure and elastic properties of BeX at high pressure", Indian Journal of Physics: Vol. 90, No.11, (2016), pp.1243-1244. https://doi.org/10.1007/s12648-016-0863-4.

[3] H. Rekab-Djabri, M. M. Abdus Salam, S. Daoud, M. Drief, Y. Guermit, and S. Louhibi-Fasla, " Ground state parameters, electronic properties and elastic constants of CaMg3: DFT study", Journal of Magnesium and Alloys, Vol. 8, No.4, (2020), pp. 1166-1175. https://doi.org/10.1016/j.jma.2020.06.007.

[4] S. Daoud, "Comment on structural phase transition, electronic and elastic properties in TlX (X = N, P, As) compounds: Pressure-induced effects" Computational Materials Science, Vol. 111, No. 1, (2016), pp. 532 - 533. https://doi.org/10.1016/j.commatsci.2015.09.022.

[5] S. Daoud, "Sound velocities and thermal properties of BX (X=As, Sb) compounds", International Journal of Scientific World: Vol. 3, No.1, (2015), pp. 43-48. https://doi.org/10.14419/ijsw.v3i1.4039.

[6] H. Rekab-Djabri, R. Khatir, S. Louhibi-Fasla, I. Messaoudi, and H. Achour, "FPLMTO study of new phase changes in CuX (X= Cl, Br, I) compounds under hydrostatic pressure", Computational Condensed Matter, Vol. 10, No. 3, (2017), pp. 15-21. https://doi.org/10.1016/j.cocom.2016.04.003.

[7] S. Daoud, P. K. Saini, and H. Rekab-Djabri, "Elastic constants and optical phonon frequencies of BX (X= P, As, and Sb) semiconductors: Semi-empirical prediction", International Journal of Physical Research: Vol. 8, No.2, (2020), pp. 45-49. https://doi.org/10.14419/ijpr.v8i2.31001.

[8] S. Daoud, " Sound velocities and thermal properties of BeX (X=S, Se and Te) alkaline-earth chalcogenides", International Journal of Scientific World, Vol.5, No.1, (2017), pp. 9-12. https://doi.org/10.14419/ijpr.v8i2.31001.

[9] N. Bioud, X-W. Sun, S. Daoud, T. Song, R. Khenata, and S. Bin Omran," High-temperature and high-pressure physical properties of CuI with zinc-blende phase by a systematic ab initio investigation", Optik, Vol. 155, No. 2, (2018), pp. 17-25. https://doi.org/10.1016/j.ijleo.2017.11.006.

[10] J. Tan, G. Ji, X. Chen, L. Zhang, and Y. Wen, "The high-pressure phase transitions and vibrational properties of zinc-blende XTe (X = Zn, Cd, Hg): Performance of local-density-approximation density functional theory", Computational Materials Science, Vol. 48, No. 4, (2010), pp. 796-801. https://doi.org/10.1016/j.commatsci.2010.03.037.

[11] S. Daoud, N. Bioud, and N. Lebga, "Structural, elastic, piezoelectric and electronic properties of (B3) AlP compound under pressure", Journal of optoelectronics and advanced materials, Vol. 16, No. 1-2, (2014), pp. 207-214. https://joam.inoe.ro/articles/structural-elastic-piezoelectric-and-electronic-properties-of-b3-alp-compound-under-pressure/.

[12] S. Daoud, N. Bioud, N. Lebga, and R. Mezouar, "Optoelectronic and thermal properties of boron-bismuth compound", International Journal of Physical Research, Vol. 2, No. 2, (2014), pp27-34. https://doi.org/10.14419/ijpr.v2i2.2760.

[13] S. Daoud, "Simplified expressions for calculating Debye temperature and melting point of II-VI and III-V semiconductors", International Journal of Scientific World: Vol. 3, No.2, (2015), pp. 275-279. https://doi.org/10.14419/ijsw.v3i2.5314.

[14] S. Daoud, "Linear correlation between Debye temperature and lattice thermal conductivity in II-VI and III-V semiconductors", International Journal of Scientific World: Vol. 3, No. 2, (2015), pp. 216-220. https://doi.org/10.14419/ijsw.v3i2.4793.

[15] S. Daoud, "Empirical study of elastic properties of BX (X = As, Sb) materials", International Journal of Scientific World, Vol.3, No.1, (2015), pp. 37-42. https://doi.org/10.14419/ijsw.v3i1.4022.

[16] M. Quintero, E. Moreno, S. Alvarez, J. Marquina, C. Rincón, E. Quintero, P. Grima, J-A. Heano, and M. A. Macías, "Lattice parameter values and phase transitions for the Cu2-II-IV-S4(Se4) (II = Mn, Fe, Co; IV=Si, Ge, Sn) magnetic semiconductor compounds", Revista Latinoamericana de Metalurgia y Materiales, Vol. 34, No. 1, (2014), pp. 28-38. http://ve.scielo.org/pdf/rlmm/v34n1/art03.pdf

[17] S. Adachi, "Earth-Abundant Materials for Solar Cells", John Wiley & Sons Ltd, the atrium, Southern Gate, Chichester, West Sussex, Po19 8SQ, United Kingdom, (2015). ISBN 9781119052777 https://doi.org/10.1002/9781119052814.

[18] S. Daoud, H. Rekab-Djabri, and N. Beloufa, "Melting point and microhardness of Cu2-II-IV-VI4 compounds ", International Journal of Physical Research, Vol. 10, No. 1, (2022), pp. 53-54. https://www.sciencepubco.com/index.php/IJPR/article/download/31946/16796

[19] K. Ito, "Copper Zinc Tin Sulfide-Based Thin-Film Solar Cells", John Wiley & Sons Ltd, the atrium, Southern Gate, Chichester, West Sussex, Po19 8SQ, United Kingdom, (2015). ISBN 978-1-118-43787-2 https://doi.org/10.1002/9781118437865.

[20] R. Mezouar, N. Bioud, and A. Benmakhlouf, "Correlation trend between the bulk modulus, microhardness and the lattice parameter of III-V semiconductors", International Journal of Advanced Chemistry, Vol. 10, No. 1, (2022), pp. 9-11. https://www.sciencepubco.com/index.php/IJAC/article/view/32020

[21] R.B.V. Chalapathy, G. S. Jung, and B. T. Ahn, "Fabrication of Cu2ZnSnS4 films by sulfurization of Cu/ZnSn/Cu precursor layers in sulfur atmosphere for solar cells", Solar Energy Materials & Solar Cells, Vol. 95, No.12, (2011), pp. 3216–3221. https://doi.org/10.1016/j.solmat.2011.07.017.

[22] Y. L. Gao, and Y. J. Dong, "Structural, mechanical and thermal properties of Cu2ZnSiS4 with four structures from the first-principle calculations", International Journal of Modern Physics B, Vol. 33, No. 9, (2019), pp. 1950067 (10 pages). https://doi.org/10.1142/S021797921950067X.

[23] Y. L. Gao, W. S. Guan, and Y. J. Dong. "Elastic and thermal properties of orthorhombic and tetragonal phases of Cu2ZnSiSe4 by first principles calculations". Semiconductors, Vol. 54, No. 10, (2020), pp. 1185–1190. https://doi.org/10.1134/S1063782620100115.

[24] S. Hasan, K. Baral, N. Li, and W‑Y. Ching, "Structural and physical properties of 99 complex bulk chalcogenides crystals using frst‑principles calculations", Scientific Reports, Vol. 11, (2021), pp. 9921 (18 pages). https://doi.org/10.1038/s41598-021-89281-6.

[25] A. Latreche and S. Daoud "Comment on pressure induced phase transition, elastic and thermal properties of rare earth tellurides", Transactions of the Indian Institute of Metals: Vol. 70, No.4, (2017), pp. 1159 -1160. https://doi.org/10.1007/s12666-016-0969-6.

[26] N. Bioud, "Comment on structural, electronic, elastic, optical and thermodynamic properties of copper halides CuCl, CuBr and their ternary alloys CuCl1−xBrx (0.0 ≤ x ≤ 1.0) using full-potential linear muffin-tin orbital (FP-LMTO) method [Optik 127 (2016) 4559-4573]", Optik, Vol. 127, No.23, (2016), pp. 11395-11397. https://doi.org/10.1016/j.ijleo.2016.08.020.

[27] K. Tang, T. Wang, W. Qi, and Y. Li, "Debye temperature for binary alloys and its relationship with cohesive energy", Physica B: Condensed Matter, Vol. 531, No.2, (2018), pp. 95–101.https://doi.org/10.1016/j.physb.2017.12.025.

[28] S. Daoud, N. Bioud, L. Belagraa, and N. Lebga, "Elastic, optoelectronic and thermal properties of boron phosphide", Journal of Nano-and Electronic Physics, Vol. 5, No.4, (2013), pp. 04061 (6pp). https://jnep.sumdu.edu.ua/download/numbers/2013/4/articles/jnep_2013_V5_04061.pdf

[29] G. Sai Gautam, and K.C. Hari Kumar, " Elastic, thermochemical and thermophysical properties of rock salt-type transition metal carbides and nitrides: A first principles study", Journal of Alloys and Compounds, Vol. 587, No. 2, (2014), pp. 380-386. https://doi.org/10.1016/j.jallcom.2013.10.156.

[30] S. Daoud, N. Bioud, L. Belagraa, and N. Lebga, "Corrigendum to the Manuscript Entitled “Elastic, Optoelectronic and Thermal Properties of Boron Phosphide†[J. Nano- Electron. Phys. 5 No 4, 04061 (2013)]", Journal of Nano-and Electronic Physics: Vol. 14, No.2, (2022), pp. 02030 (1pp). https://doi.org/10.21272/jnep.14(2).02030.

View Full Article:

License

Authors who publish with this journal agree to the following terms:

    1. Authors retain copyright and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution Licensethat allows others to share the work with an acknowledgement of the work''s authorship and initial publication in this journal.

    1. Authors are able to enter into separate, additional contractual arrangements for the non-exclusive distribution of the journal''s published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgement of its initial publication in this journal.

  1. Authors are permitted and encouraged to post their work online (e.g., in institutional repositories or on their website) prior to and during the submission process, as it can lead to productive exchanges, as well as earlier and greater citation of published work (See The Effect of Open Access).