Insight into the Structural, Mechanical, Thermophysical and Optoelectronic Properties of K2X3 (X = S, Se) by DFT Investigation
DOI:
https://doi.org/10.64296/vijir.v2i1.10Keywords:
Density Functional Theory (DFT), Mechanical stability, Lattice thermal conductivity, Debye temperature, Optoelectronic propertiesAbstract
The structural, mechanical, thermophysical, and optoelectronic properties of K2X3 (X = S, Se) were systematically explored using the full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT), as implemented in WIEN2k. The optimized structural parameters confirm the stability of both compounds. Mechanical analysis, including elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and Pugh’s ratio, reveals that K2S3 and K2Se3 are mechanically stable yet brittle, with pronounced elastic anisotropy. Phonon dispersion and density of states further validate their dynamical stability. Thermophysical evaluation shows that K2S3 exhibits a higher Debye temperature and lattice thermal conductivity than K2Se3, reflecting stronger covalent bonding. Electronic structure calculations indicate semiconducting behavior, with band gaps reduced by ~42% upon substitution of S with Se. The density of states is dominated by S 3p orbitals in K2S3 and Se 4p orbitals in K2Se3. Optical investigations reveal strong anisotropy, with maximum absorption and photoconductivity in the ultraviolet (UV) region. The strong UV absorption highlights its potential for applications as an efficient UV-absorbing material.
References
[1] Tenne, R., and Wold, A. (1985). Appl. Phys. Lett., 47, 707-709.
[2] Chau, R., Datta, S., Doczy, M., Doyle, B., Jin, B., Kavalieros, J., Majumdar, A., Metz, M., and Radosavljevic, M. (2005). IEEE Transactions on Nanotechnology, 4, 153.
[3] Böttcher, P. (1979). Zeitschrift für Kristallographie, 150, 65-73.
[4] Böttcher, P. (1977). Z. anorg. allg. Chem, 432, 167-172.
[5] Pearson, T. G. and Robinson, P. L. (1931). Journal of the Chemical Society, 1304-1314.
[6] Cleaver, B., Davies, A. J., and Hames, M. D. (1973). Electrochimica Acta, 18, 719-726.
[7] Janz, G. J., and Rogers, D. J. (1983). J. Chem. Eng. Data, 28, 331-335.
[8] Sangster, J., and Pelton, A. D. (1997). Journal of Phase Equilibria, 18, 177-180.
[9] Gu, S., Xiao, N., Wu, F., Bai, Y., C. Wu, and Wu, Y. (2018). ACS Energy Letters, 3, 2858-2864.
[10] Crosbie, G. M. (1982). Journal of the Electrochemical Society, 129, 2707.
[11] Sangster, J., and Pelton, A. D. (1997). Journal of phase equilibria, 18, 82-88.
[12] Azam, S., Irfan, M., Abbas, Z., Rani, M., Saleem, T., Younus, A., and Al-Sehemi, A. G. (2019). Mater. Res. Express, 6, 116314.
[13] Soliman, S. (2014). Journal of Physics and Chemistry of Solids, 75, 927-930.
[14] Behram, R. B., Iqbal, M. A., Alay-e-Abbas, S. M., Sajjad, M., Yaseen, M., Arshad, M. I., and Murtaza, G. (2016). Materials Science in Semiconductor Processing, 41, 297-303.
[15] Blaha, P., Schwarz, K., Sorantin, P., and Trickey, S. K. (1996). Comput. Phys. Commun, 59, 339–415.
[16] Azam, S., Khan, S. A., and Goumri-Said, S. (2016). Journal of Electronic Materials, 45, 746-754.
[17] Bencheikh, M., El Farh, L., Malki, S., Guesmi, I., Darhi, Z., and Challioui, A. (2024). Optical and Quantum Electronics, 56, 1348.
[18] Perdew, J. P., Ruzsinszky, A., Csonka, G. I., Vydrov, O. A., Scuseria, G. E., Constantin, L. A., Zhou, X., and Burke, K. (2008). Phys. Rev. Lett., 100, 136406.
[19] Perdew, J. P., Burke, K., and Ernzerhof, M. (1996). Phys. Rev. Lett., 77, 3865.
[20] Tran, F., and Blaha. P. (2009). Phys. Rev. Lett,, 102, 226401.
[21] Ibrahim, M., Khan, T., and Parvin, F. (2026). Materials Chemistry and Physics, 348, 131554.
[22] Yun, Y., Legut, D., and Oppeneer, P. M. (2012). J. Nucl. Mater, 426, 109-114.
[23] Kresse, G., Furthmüller, J., and Hafner, J. (1995). Europhys. Lett, 32, 729-734.
[24] Parlinski, K., Li, K. Z. Q., and Kawazoe, Y. (1997). Physical Review Letters, 78, 4063.
[25] Beckstein, O., Klepeis, J. E., Hart, G. L. W., and Pankratov, O. (2001). Phys. Rev. B, 63, 134112.
[26] Mouhat, F., and Couder, F. X. (2014). Phys. Rev. B, 90, 224104.
[27] Naher, M. I., and Naqib, S. H. (2022). Results in Physics, 37, 105505.
[28] Naher, M. I., and Naqib, S. H. (2021). Results in Physics, 28, 104623.
[29] Voigt, W. (1928). Lehrbuch Der Kristallphysik (Textbook of Crystal Physics), BG Teubner, Leipzig Und Berlin.
[30] Reuss, A., and Angew, Z. (1929).Math. Mech, 9, 49–58.
[31] Hill, R. (1952). Proc. Phys. Soc. London, 65, 349–354.
[32] Mayer, B., Anton, H., Bott, E., Methfessel, M., Sticht, J., and Schmidt, P. C. (2003). Intermetallics, 11, 23–32.
[33] Barua, S., Rano, B. R., Syed, I. M., and Naqib, S. H. (2022). Results in Physics, 42, 105973.
[34] Rahaman, M. M., Rubel, M. H., Rashid, M. A., Alam, M. A., Hossain, K. M., Hossain, M. I., Khatun, A. A., Hossain, M. M., Islam, A. A., Kojima, S., and Kumada, N. (2019). Journal of Materials Research and Technology, 8, 3783-3794.
[35] Butt, M. K., Yaseen, M., Bhatti, I. A., Iqbal, J., Murtaza, A., Iqbal, M., mana AL-Anazy, M., Alhossainy, M. H., and Laref, A. (2020). Journal of Materials Research and Technology, 9, 16488- 16496.
[36] Djied, A., Khachai, H., Seddik, T., Khenata, R., Bouhemadou, A., Guechi, N., Murtaza, G., Bin-Omran, S., Alahmed, Z. A., and Ameri, M. (2014). Computational Materials Science, 84, 396-403.
[37] Jehan, A., Husain, M., Bibi, S., Rahman, N., Tirth, V., Azzouz-Rached, A., Khan, M. Y., Nasir, M., Inayat, K., Khan, A., and Khan, S. N. (2023). Optical and Quantum Electronics, 55, 1242.
[38] Fu, H., Li, D., Peng, F., Gao, T., and Cheng, X. (2008). Computational Materials Science, 44, 774-778.
[39] Ahmad, S., Ahmad, R., Jalali-Asadabadi, S., Ali, Z., and Ahmad, I. (2018). Materials Chemistry and Physics, 212, 44-50.
[40] Zahedi, E., and Xiao, B. (2015). Computational Materials Science. 101, 301-312.
[41] Pugh, S. F. (1954). The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, 45, 823-843.
[42] Sultana, F., Uddin, M. M., Ali, M. A., Hossain, M. M., Naqib, S. H., and Islam, A. K. M. A. (2018). Results in Physics, 11, 869-876.
[43] Tanaka, K., Okamoto, K., Inui, H., Minonishi, Y., Yamaguchi, M., and Koiwa, M. (1996). Philosophical Magazine A, 73, 1475-1488.
[44] Xu, X., Fu, K., Li, L., Lu, Z., Zhang, X., Fan, Y., and Tang, C. (2013). Physica B: Condensed Matter, 419, 105-111.
[45] Kube, C. M. (2016). AIP Adv, 6, 095209.
[46] Kube, C. M., and De Jong, M. (2016). J Appl Phys, 120, 165105.
[47] Naher, M. I., Afzal, M. A., and Naqib, S. H. (2021). Results in Physics, 28, 104612.
[48] Naher, M. I., and Naqib, S. H. (2021). Scientific Reports, 11, 5592.
[49] Liu, Z. T. Y., Gall, D., and Khare, S.V. (2014). Physical Review B, 90, 134102.
[50] Chen, X. Q., Niu, H., Li, D., and Li, Y. (2011). Intermetallics, 19, 1275-1281.
[51] Teter, D. M. (1998). MRS Bulletin, 23, 22-27.
[52] Tian, Y., Xu, B., and Zhao, Z. (2012). International Journal of Refractory Metals and Hard Materials, 33, 93-106.
[53] Naher, M. I., and Naqib, S. H. (2022). Results in Physics, 37, 105507.
[54] Nie, L., Zhou, W., and Zhan, Y. (2013). Computational and Theoretical Chemistry, 1020, 51-56.
[55] Jiang, X., Zhao, J., and Jiang, X. (2011). Computational Materials Science, 50, 2287-2290.
[56] Anderson, O.L. (1963). J. Phys. Chem. Solids, 24, 909.
[57] Ahmed, I., Parvin, F., Islam, A. K. M. A., and Kashem, M. A. (2023). Computational Condensed Matter, 35, e00808.
[58] Slack, G. A. (1979). Solid State Physics, 34, 1-71.
[59] Nuruzzaman, M., Alam, M. A., Shah, M. A. H., Parvin, F., and Zilani, M. A. K. (2017). Computational Condensed Matter, 12, 1-8.
[60] Fine, M. E., Brown, L. D., and Marcus, H. L. (1984). Scripta Metallurgica, 18, 951-956.
[61] Slack, G. A. (1979), In: F. Seitz, D. Turnbull, H. Ehrenreich (Eds.), Solid State Physics, Vol. 34, New York: Academic Press, 1-71.
[62] Morelli, D. T., and Slack, G. A. (2006). In: S.L. Shinde, J.S. Goela (Eds.), High Thermal Conductivity Materials, New York: Springer, 37-68.
[63] Dhakal, C., Aryal, S., Sakidja, R., and Ching, W.-Y. (2015). J. Eur. Ceram. Soc. 35, 3203-3212.
[64] Ashby, M. F., Ferreira, P. J., and Schodek, D. L. (2009). Nanomaterials, Nanotechnologies and Design, 87–146.
[65] Clarke, D. R. (2003). Surface and Coatings Technology, 163, 67-74.
[66] Li, S., Ahuja, R., Barsoum, M. W., Jena, P., and Johansson, B. (2008). Applied Physics Letters, 92, 221907.
[67] Saniz, R., Ye, L. H., Shishidou, T., and Freeman, A. J. (2006). Physical Review B—Condensed Matter and Materials Physics, 74, 014209.
[68] Farid, H. M. T., Mera, A., Al-Muhimeed, T. I., AlObaid, A. A., Albalawi, H., Hegazy, H. H., and Ali, Z. (2021). Journal of Materials Research and Technology, 13, 1485-1495.
