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journal article·2024-01-01Open access

DFT insights on the Be1-xCrxS alloys for optoelectronic and magnetic devices

Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture Faisalabad, Faisalabad 38040, Pakistan, N. Kanwal, M. Ishfaq, Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture Faisalabad, Faisalabad 38040, Pakistan, S. A. Aldaghfag, Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University, P. O. Box 84428, Riyadh 11671, Saudi Arabia, S. Saleem, Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture Faisalabad, Faisalabad 38040, Pakistan, M. Yaseen, Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture Faisalabad, Faisalabad 38040, Pakistan

Chalcogenide Letters· Volume 21· Issue 1
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Abstract

In this work, the electro-optical and magnetic characteristics of Be1-xCrxS (x= 6.25%, 12.5% and 25%) are brought into investigation by employing full potential linearized augmented plane wave (FP-LAPW) scheme designed within density functional theory (DFT). The stability of the Be1-xCrxS alloy is justified by the negative values of formation energy. The band structures and density of states are examined by using GGA functional. Be1-xCrxS compound demonstrates the half-metallic (HM) ferromagnetic behavior for all doping concentrations; spin-up channel reveals the metallic character and other spin version displays the semiconductor (SC) behavior. The values of total magnetic moment (µB) are recorded as 4.0 8.0 and 16.0 µB for corresponding 6.25%, 12.5% and 25%, which mainly arises owing to Cr-3d state. Moreover, optical features including dielectric function ε(ꞷ), reflectivity, refraction, and absorption are explored within range of 0-10 eV. The maximum absorption of incident photons was found in ultraviolet (UV) span which implies their importance for optoelectronic applications. Results reveal that the studied alloy has potential applications in magnetic and optoelectronic gadgets.
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Metals & alloysElectronic materials

OpenAlex topics: Heusler alloys: electronic and magnetic properties · Chalcogenide Semiconductor Thin Films · 2D Materials and Applications

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References (63)

Show source-provided references
1. [1] B. Doumi, A. Mokaddem, L. Temimi, N. Beldjoudi, M. Elkeurti, F. Dahmane, A. Sayede, A. Tadjer, M. Ishak-Boushaki, The European Physical Journal B 88(93), 1-9 (2015); https://doi.org/10.1140/epjb/e2015-50746-9.10.1140/epjb/e2015-50746-9 ↗
2. [2] M. Berber, B. Doumi, A. Mokaddem, Y. Mogulkoc, A. Sayede, A. Tadjer, Journal of Computational Electronics 16, 542-547 (2017); https://doi.org/10.1007/s10825-017-1038-z.10.1007/s10825-017-1038-z ↗
3. [3] F. Matsukura, Y. Tokura, H. Ohno, Nature Nanotechnology 10(3), 209-220 (2015); https://doi.org/10.1038/nnano.2015.22.10.1038/nnano.2015.22 ↗
4. [4] A. Mokaddem, B. Doumi, A. Sayede, D. Bensaid, A. Tadjer, M. Boutaleb, Journal of Superconductivity and Novel Magnetism 28, 157-164 (2015); https://doi.org/10.1007/s10948-014- 2828-1.10.1007/s10948-014-2828-1 ↗
5. [5] Z.H. Yin, J.M. Zhang, Physics Letter A 380 (35), 2796-2802 (2016); https://doi.org/10.1016/j.physleta.2016.06.042.10.1016/j.physleta.2016.06.042 ↗
6. [6] J.P. Tang, L.L. Wang, W.Z. Xiao, X.F. Li, The European Physical Journal B 86 (362), 1-5 (2013); https://doi.org/10.1140/epjb/e2013-31162-9.10.1140/epjb/e2013-31162-9 ↗
7. [7] A.H. Reshak, I.V. Kityk, R. Khenata, S. Auluck, Journal of Alloys and Compounds 509, 6737- 6750 (2011); https://doi.org/10.1016/j.jallcom.2011.03.029.10.1016/j.jallcom.2011.03.029 ↗
8. [8] Y. Saeed, S. Nazir, A. Shaukat, A.H. Reshak, Journal of Magnetism and Magnetic Materials 322(20), 3214-3222 (2010); https://doi.org/10.1016/j.jmmm.2010.06.001.10.1016/j.jmmm.2010.06.001 ↗
9. [9] T. Ouahrani, A.H. Reshak, R. Khenata, B. Amrani, M. Mebrouki, A. Otero-de-laRoza, V. Luana, Journal of Solid State Chemistry 183(1), 46-51 (2010); https://doi.org/10.1016/j.jssc.2009.09.034.10.1016/j.jssc.2009.09.034 ↗
10. [10] Y.A. Douri, A.H. Reshak, H. Baaziz, Z. Charifi, R. Khenata, S. Ahmad, U. Hashim, Solar Energy 84 (12), 1979-1984 (2010); https://doi.org/10.1016/j.solener.2010.10.006.10.1016/j.solener.2010.10.006 ↗
11. [11] A.H. Reshak, S. Auluck, Physica B Condensed Matter 388(1-2), 34-42 (2007); https://doi.org/10.1016/j.physb.2006.05.00310.1016/j.physb.2006.05.003 ↗
12. [12] A.H. Reshak, Journal of Chemical Physics 124, 104707-104712 (2006); https://doi.org/10.1063/1.217880110.1063/1.2178801 ↗
13. [13] R. Khenata, A. Bouhemadou, M. Sahnoun, A.H. Reshak, H. Baltache, M. Rabah, Computational Materials Science 38 (1), 29-38 (2006); https://doi.org/10.1016/j.commatsci.2006.01.01310.1016/j.commatsci.2006.01.013 ↗
14. [14] A. Waag, F. Fischer, H. J. Lugauer,T. Litz, J. Laubender, U. Lunz, U. Zehnder, W. Ossau, T. Gerhardt, M. Möller, G. Landwehr, Journal of Applied Physics 80, 792-796 (1996); https://doi.org/10.1063/1.36288810.1063/1.362888 ↗
15. [15] Fischer, F., Landwehr, G., Litz, T., Lugauer, H.J., Zehnder, U., Gerhard, T., Ossau, W., Waag, A. Journal of Crystal Growth 175, 532-540 (1997); https://doi.org/10.1016/S0022- 0248(97)00127-910.1016/S0022-0248(97)00127-9 ↗
16. [16] F. E. H. Hassan, H. Akbarzadeh, Compoutattional Material Science 35 (4), 423-431 (2006); https://doi.org/10.1016/j.commatsci.2005.02.01010.1016/j.commatsci.2005.02.010 ↗
17. [17] R. Khenata, A. Bouhemadou, M. Hichour, H. Baltache, D. Rached, M. Rérat, Solid State Electronics 50 (7-8) 1382-1388 (2006); https://doi.org/10.1016/j.sse.2006.06.01910.1016/j.sse.2006.06.019 ↗
18. [18] D. Heciri, L. Beldi, S. Drablia, H. Meradji, N.E. Derradji, H. Belkhir, B. Bouhafs, Computational Materials Science 38 (4), 609-617 (2007); https://doi.org/10.1016/j.commatsci.2006.04.00310.1016/j.commatsci.2006.04.003 ↗
19. [19] A. Muñoz, P. Rodríguez-Hernández, A. Mujica, Physica Status Solidi B, Basic Solid State Phys. 198 (1), 439 (1996); https://doi.org/10.1002/pssb.222198015710.1002/pssb.2221980157 ↗
20. [20] W. Akbar, S. Nazir, Journal of Alloys and Compounds 743, 83-86 (2018); https://doi.org/10.1016/j.jallcom.2018.01.34910.1016/j.jallcom.2018.01.349 ↗
21. [21] S. Padmavathi, R. John, Materials Science and Engineering: B 248, 114401 (2019); https://doi.org/10.1016/j.mseb.2019.11440110.1016/j.mseb.2019.114401 ↗
22. [22] P. Li, C. W. Zhang, J. Lian, M. J. Ren, P. J Wang, X. H. Yu, S. Gao, Optics Communications 295, 45-52 (2013); https://doi.org/10.1016/j.optcom.2012.12.08610.1016/j.optcom.2012.12.086 ↗
23. [23] M. Miura, H. Murata, Y. Shiro, K. lishi, Journal of Physics and Chemistry of Solids 42 (10), 931-936 (1981); https://doi.org/10.1016/0022-3697(81)90020-210.1016/0022-3697(81)90020-2 ↗
24. [24] B. Bouhafs, H. Aourag, M. Ferhat, M. Certier, Journal of Physics. Condensed Matter 11 (30), 5781 (1999); https://doi.10.1088/0953-8984/11/30/30910.1088/0953-8984/11/30/309 ↗
25. [25] O. Madelung, Semiconductor Basic Data, Springer-Verlag, New York, 199610.1007/978-3-642-97675-9 ↗
26. [26] H. Ambreen, M. Yaseen, A. Ghaffar, M. Zahid, Material Science Semiconducting. Process. 127, 105697 (2021); https://doi.org/10.1016/j.mssp.2021.10569710.1016/j.mssp.2021.105697 ↗
27. [27] A. Mokaddem, B. Doumi, A. Sayede, D. Bensaid, A. Tadjer, M. Boutaleb, Journal of Superconductivity and Novel Magnetism 28 (1), 157-164 (2015); https://doi.org/10.1007/s10948- 014-2828-110.1007/s10948-014-2828-1 ↗
28. [28] B. Doumi, A. Tadjer, F. Dahmane, A. Djedid, A. Yakoubi, Y. Barkat, L. Hamada, Journal of Superconductivity and Novel Magnetism 27 (2), 293-300 (2014); https://doi.org/10.1007/s10948- 013-2401-310.1007/s10948-013-2401-3 ↗
29. [29] H. S. Saini, A. K. Pundir, V. Mehta, N. Nisha, P. Mehra, M. K. Kashyap, AIP Conference Proceedings 2006 (1), 030019 (2018); https://doi.org/10.1063/1.505127510.1063/1.5051275 ↗
30. [30] E. A. Albanesi, C. M. I. Okoye, C. O. Y. Rodríguez, E. P. Blanca, A. G. Petukhov, Physical Review B 61(24), 16589 (2000); https://doi.org/10.1103/PhysRevB.61.1658910.1103/PhysRevB.61.16589 ↗
31. [31] S. Nazir, N. Ikram, S. A. Siddiqi, Y. Saeed, A. Shaukat, A. H. Reshak, Curr. Opin. Solid State Material Science 14 (1), 1-6 (2010); https://doi.org/10.1016/j.cossms.2009.08.00110.1016/j.cossms.2009.08.001 ↗
32. [32] J. Blinowski, P. Kacman, J. A. Majewski, Journal of Crystal Growth 159 (1-4), 159:972 (1996); https://doi.org/10.1016/0022-0248(95)00719-910.1016/0022-0248(95)00719-9 ↗
33. [33] M. Jouanne, J. F. Morhange, E. Dynowska, E. Luakowska, W. Szuszkiewicz, L. W. Molenkamp, G. Karczewski, Journal of Alloys and Compounds 382 (1-2), 92-99 (2004); https://doi.org/10.1016/j.jallcom.2004.05.03910.1016/j.jallcom.2004.05.039 ↗
34. [34] A. Mokaddem, B. Doumi, B, A. Sayede, D. Bensaid, A. Tadjer, M. Boutaleb, Journal of Superconductivity and Novel Magnetism 28, 157-164 (2015); https://doi.org/10.1007/s10948-014- 2828-110.1007/s10948-014-2828-1 ↗
35. [35] H. Bahloul, A. Mokaddem, B. Doumi, M. Berber, A. Boudali, Journal of Superconductivity Novel Magnetism 32, 2185-92 (2019); https://doi.org/10.1007/s10948-018-4948-510.1007/s10948-018-4948-5 ↗
36. [36] M. Arshad, M. Yaseen, S. A. Aldaghfag, S. Saleem, M. Ishfaq, M. Nazar, E. Yousef, H. H. Hegazy, Chalcogenide Lett 19(8), 553-563 (2022); https://doi.org/10.15251/CL.2022.198.55310.15251/CL.2022.198.553 ↗
37. [37] M. Yaseen, H. Ambreen, M. Zia, H. A. Javed, A. Mahmood, A. Murtaza, Journal of Superconductivity and Novel Magnetism 34, 135-141 (2021); https://doi.org/10.1007/s10948-020- 05674-010.1007/s10948-020-05674-0 ↗
38. [38] A. H. Reshak, M.S. Abu-Jafar, Y. Al-Douri, Journal of Applied Physics 119, 245303 (2016); https://doi.org/10.1063/1.495429310.1063/1.4954293 ↗
39. [39] M. Ameri, F. Bennar, S. Amel, I. Ameri, Y. Al-Douri, D. Varshney, Phase Transitions 89 (12), 1236-1252 (2016); https://doi.org/10.1080/01411594.2016.116279110.1080/01411594.2016.1162791 ↗
40. [40] P. A. Nawaz, G. M. Mustafa, S. S. Iqbal, N. A. Noor, T. S. Ahmad, A. Mahmood, R. Neffati, Solar Energy 231, 586-592 (2022); https://doi.org/10.1016/j.solener.2021.11.07610.1016/j.solener.2021.11.076 ↗
41. [41] K. Sina, R. Rami, L.B. Drissi, N. Rkhioui, M. D. El Bouzaidi, R. A. Laamara, Computational Condensed Matter 31, e00657 (2022); https://doi.org/10.1016/j.cocom.2022.e0065710.1016/j.cocom.2022.e00657 ↗
42. [42] M. U. Din, Q. Ain, M. Yousaf, J. Munir, Materials Science in Semiconductor Processing 152, 107081 (2022); https://doi.org/10.1016/j.mssp.2022.10708110.1016/j.mssp.2022.107081 ↗
43. [43] H. Ambreen, S. A. Aldaghfag, M. Yaseen, M. Zahid, H. H. Somaily, Physica Scripta, 97(4), 045702 (2022); https://doi.org/10.1088/1402-4896/ac58cd10.1088/1402-4896/ac58cd ↗
44. [44] A. Kundu, S. Ghosh, R. Banerjee, S. Ghosh, B. Sanyal, Sci. Rep. 7 (1), 1-15 (2017); https://doi.org/10.1038/s41598-017-01782-510.1038/s41598-017-01782-5 ↗
45. [45] S. Touam, R. Belghit, R. Mahdjoubi, Y. Megdoud, H. Meradji, M. S. Khan, R. Ahmed, R. Khenata, S. Ghemid, D. P. Rai, Y. Al-Douri, Bulletin of Materials Science 43, 1-11 (2020); https://doi.org/10.1007/s12034-019-1978-y10.1007/s12034-019-1978-y ↗
46. [46] Y. Al-Douri, M. Ameri, A. Bouhemadou, K. M. Batoo, Physica Status Solidi Basic 256 (11), 1-4 (2019); https://doi.org/10.1002/pssb.20190013110.1002/pssb.201900131 ↗
47. [47] H. Absike, N. Baaalla, L. Attou, H. Labrim, B. Hartiti, H. Ez-Zahraouy, Solid State Communction 3,114684 (2022); https://doi.org/10.1016/j.ssc.2022.11468410.1016/j.ssc.2022.114684 ↗
48. [48] M. Rashid, A. S. Alghamdi, Q. Mahmood, M. Hassan, M. Yaseen, A. Laref, Physica Scripta 94 (12), 125709 (2019); https://doi.org/10.1088/1402-4896/ab154f10.1088/1402-4896/ab154f ↗
49. [49] G. Marius, The physics of semiconductors: Kramers-Kronig relations, 775-776 (2010); http://dx.doi.org/10.1007/978-3-642-13884-310.1007/978-3-642-13884-3 ↗
50. [50] G. Marius, Kramers-Kronig Relations (The Physics of Semiconductors), Springer, Berlin Heidelberg, 2010
51. [51] S. Wemple, M. DiDomenico Jr, Physical Review B 3, 1338 (1971); https://doi.org/10.1103/PhysRevB.3.133810.1103/PhysRevB.3.1338 ↗
52. [52] M. Ziati, H. Ez-Zahraouy, Optik 231, 166440 (2021); https://doi.org/10.1016/j.ijleo.2021.16644010.1016/j.ijleo.2021.166440 ↗
53. [53] S. A. Khandy, D. C. Gupta, RSC Advances 6 (53), 48009-48015 (2016); https://doi.org/10.1039/C6RA10468A10.1039/C6RA10468A ↗
54. [54] I. Aguilera, P. Palacios, K. S anchez, P. Wahnon, Physical. Review B Condensed Matter 81, 1-9 (2010); https://doi.org/10.1103/PhysRevB.81.07520610.1103/PhysRevB.81.075206 ↗
55. [55] M. A. Khan, H. A. Alburaih, N. A. Noor, A. Dahshan, Solar Energy 225, 122-128 (2021); https://doi.org/10.1016/j.solener.2021.07.02610.1016/j.solener.2021.07.026 ↗
56. [56] Q. Mahmood, S. Khalil, M. Hassan, M. A. Laref, Materials Research Bulletin 107, 225-235 (2018); https://doi.org/10.1016/j.materresbull.2018.07.03910.1016/j.materresbull.2018.07.039 ↗
57. [57] A. Hossain, M. S. I. Sarker, M. K. R. Khan, M. M. Rahman, Material. Science. Engeering B Solid-State Material Advanced Technology 253, 114496 (2020); https://doi.org/10.1016/j.mseb.2020.11449610.1016/j.mseb.2020.114496 ↗
58. [58] Y. Huang, W. Jie, G. Zha, Journal of Alloys and Compounds 555, 117-122 (2013); https://doi.org/10.1016/j.jallcom.2012.11.20110.1016/j.jallcom.2012.11.201 ↗
59. [59] H. Ambreen, S. Saleem, S. A. Aldaghfag, S. Noreen, M. Zahid, M. Ishfaq, M. Yaseen, Physica B: Condensed Matter 667, 415156 (2023); https://doi.org/10.1016/j.physb.2023.41515610.1016/j.physb.2023.415156 ↗
60. [60] M. I. Hussain, R. A. Khalil, F. Hussain, M. Imran, A. M. Rana, S. Kim, Materials Science in Semiconductor Processing 113, 105064 (2020); https://doi.org/10.1016/j.mssp.2020.10506410.1016/j.mssp.2020.105064 ↗
61. [61] L. Shoukat, M. K. Butt, S. Saleem, Z. M. Elqahtani, S. A. Aldaghfag, M. Ishfaq, M. Yaseen, E. Yousef, H. H. Hegazy, Journal of Ovonic Research 18(5) 649-659 (2022); https://doi.org/10.15251/JOR.2022.185.64910.15251/JOR.2022.185.649 ↗
62. [62] S. Saleem, M. Yaseen, S. A. Aldaghfag, R. Neffati, Physica Scripta 97(9), 095817 (2022); https://doi.org/10.1088/1402-4896/ac8a2710.1088/1402-4896/ac8a27 ↗
63. [63] S. Saleem, M. Ishfaq, S.A. Aldaghfag, M. Sajid, M. Yaseen, Physica B: Condensed Matter 667, 415163 (2023); https://doi.org/10.1016/j.physb.2023.41516310.1016/j.physb.2023.415163 ↗