Abstract
In order to probe the bandgap engineering to tune optical properties in YAuPb1−xSix (x = 0, 0.25, 0.50, 0.75 and 1) alloys, we used all-electron full-potential linearized augmented plane wave (FP-LAPW+lo) method within the framework of the density functional theory. The optimized structural parameters were in good agreement with other theoretical and experimental results. The calculated results of elastic constant satisfy the condition for mechanical stability at each composition for cubic symmetry. In addition, the study of elastic parameters is summarized for the calculation bulk modulus, Young’s modulus, shear modulus, Kleinman parameters, Poisson’s ratio and Lame’s co-efficient. To predict the brittle (ductile) nature of this composition, the Cauchy pressure, Poisson’s ratio, and B/G ratio were also calculated. Using modified Becke and Johnson GGA, the bandgap values of each composition were computed precisely. Further, it was observed that for 0.25 < x < 0.75, the bandgap structure revealed a direct bandgap configuration. In order to analyze the electronic structure of each composition, the total and partial densities of states have been investigated in detail. Furthermore, the investigation of optical parameters in terms of dielectric functions revealed the potential of these alloys for optoelectronic devices.
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References
Lin, H., Wray, L.A., Xia, Y., Jia, S., Cava, R.J., Bansil, A., Hasan, M.Z.: Half-Heusler ternary compounds as new multifunctional experimental platforms for topological quantum phenomena. Nat. Mater. 9, 546–549 (2010)
Nourbakhsh, Z.: Three dimensional topological insulators of LuPdBixSb1−x alloys. J. Alloys Compd. 549, 51–56 (2013)
Hasan, M.Z., Kane, C.L.: Colloquium: Topological insulators. Rev. Mod. Phys. 82, 3045 (2010)
Qi, X.L., Zhang, S.C.: Topological insulators and superconductors. Rev. Mod. Phys. 83, 1057 (2011)
Zhu, Z., Cheng, Y., Schwingenschlögl, U.: Band inversion mechanism in topological insulators: a guideline for materials design. Phys. Rev. B 85, 235401 (2012)
Fu, L., Kane, C.L.: Topological insulators with inversion symmetry. Phys. Rev. B 76, 045302 (2007)
Moore, J.E.: The next generation. Nat. Phys. 5, 378–380 (2009)
Li, Y., Jiang, C.B., Liang, T., Ma, Y., Xu, H.: Martensitic transformation and magnetization of Ni-Fe-Ga ferromagnetic shape memory alloys. Scr. Mater. 48, 1255–1258 (2003)
Feng, W., Xiao, D., Zhang, Y., Yao, Y.: Half-Heusler topological insulators: A first-principles study with the Tran-Blaha modified Becke-Johnson density functional. Phys. Rev. B 82, 235121 (2010)
Rabin, D., Kyratsi, T., Fuks, D., Gelbstein, Y.: Thermoelectric transport properties of (Ti1−cAlc)NiSn half-Heusler alloy. Phys. Chem. Chem. Phys. 22, 1566–1574 (2020)
Al-Sawai, W., Lin, H., Markiewicz, R., Wray, L., Xia, Y., Xu, S.-Y., Hasan, M., Bansil, A.: Topological electronic structure in half-Heusler topological insulators. Phys. Rev. B 82, 125208 (2010)
Tran, F., Blaha, P.: Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys. Rev. Lett. 102, 226401 (2009)
Lin, H., Wray, L.A., Xia, Y., Xu, S., Jia, S., Cava, R.J., Bansil, A., Hasan, M.Z.: Tunable multifunctional topological insulators in ternary Heusler compounds. Nat. Mater. 9, 541–545 (2010)
Kaur, R., Kim, K.-H., Deep, A.: A convenient electrolytic assembly of graphene-MOF composite thin film and its photoanodic application. Appl. Surf. Sci. 396, 1303–1309 (2017)
Kandpal, H.C., Felser, C., Seshadri, R.: Covalent bonding and the nature of band gaps in some half-Heusler compounds. J. Phys. D: Appl. Phys. 39, 776 (2006)
Zunger, A., Wei, S.-H., Feireira, L.G., Bernard, J.E.: Special quasirandom structures. Phys. Rev. Lett. 65, 353 (1990)
Jiang, C., Wolverton, C., Sofo, J., Chen, L.-Q., Liu, Z.-K.: First-principles study of binary bcc alloys using special quasi random structures. Phys. Rev. B 69, 214202 (2004)
Blaha, P., Schwarz, K., Madsen, G.K.H., Hvasnicka, D., Luitz, J.: WIEN2k, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties, Karlheinz Schwarz. Techn. Universit Wien, Wien (2001)
Wu, Z., Cohen, R.E.: More accurate generalized gradient approximation for solids. Phys. Rev. B 73, 235116 (2006)
Noor, N.A., Ali, S., Tahir, W., Shaukat, A., Reshak, A.H.: First principles study of structural, electronic and magnetic properties of Mg1−xMnxTe alloys. J. Alloys Compd. 509, 8137–8147 (2011)
Becke, A.D., Johnson, E.R.: A simple effective potential for exchange. J. Chem. Phys. 124, 221101 (2006)
Almeida, J.S., Ahuja, R.: Tuning the structural, electronic, and optical properties of alloys. Appl. Phys. Lett. 89, 061913 (2006)
Tanveer, W., Faridi, M.A., Noor, N.A., Mahmood, A., Amin, B.: First-principles investigation of structural, elastic, electronic and magnetic properties of Be0.75Co0.25Y (Y=S, Se and Te) compounds. Curr. Appl. Phys. 15, 1324–1331 (2015)
Marazza, R., Rossi, D., Ferro, R.: On the ternary rare earth alloys: RAuPb compounds. J. Less-Common Met. 138, 189–193 (1988)
Lekhal, A., Benkhelifa, F.Z., Mecabih, S., Abbar, B., Bouhafs, B.: Structural and electronic properties of non-magnetic intermetallic YAuX (X = Ge and Si) in hexagonal and cubic phases. Bull. Mater. Sci. 39, 195–200 (2016)
Singh, S., Kumar, R.: Ab-initio calculations of elastic constants and thermodynamic properties of LuAuPb and YAuPb half-heusler compounds. J. Alloys Compd. 772, 544–548 (2017)
Kandpal, H.C., Felser, C., Seshadri, R.: Covalent bonding and the nature of band gaps in some half-Heusler compounds. J. Phys. D Appl. Phys. 39, 776 (2006)
Vegard, L.: Die Konstitution der Mischkristalle und die Raumfüllung der Atome. Z. Phys. 5, 17–21 (1921)
Denton, A.R., Ashcroft, N.W.: Vegard’s law. Phys. Rev. A. 43, 3161 (1991)
Singh, D., Pandey, D.K., Singh, D.K., Yadav, R.R.: Propagation of ultrasonic waves in neptunium monochalcogenides. Appl. Acoust. 72, 737–741 (2011)
Kaurav, N., Kuo, Y.K., Joshi, G., Choudhary, K.K., Varshney, D.: High-pressure structural phase transition and elastic properties of yttrium pnictides. High Press. Res. 28, 651 (2008)
Wallace, D.C.: Thermodynamics of Crystals. Wiley, New York (1972)
Born, M., Huang, K.: Dynamical Theory of Crystal Lattices. Clarendon, Oxford (1954)
Yadav, R., Singh, D.: Behaviour of ultrasonic attenuation in intermetallics. Intermetallics 9, 189–192 (2001)
Hill, R.: The elastic behaviour of a crystalline aggregate. Proc. Phys. Soc. A 65, 349–354 (1952)
Voigt, W.: Ueber die Beziehung zwischen den beiden Elasticitätsconstanten isotroper Körper. Ann. Phys. 38, 573 (1889)
Reuss, A., Angew, Z.: Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle. Math. Mech. 9, 49 (1929)
Pugh, S.F.: XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos. Mag. 45, 823–843 (1954)
Pettifor, D.G.: Theoretical predictions of structure and related properties of intermetallics. Mater. Sci. Technol. 8, 345–348 (1992)
Frantsevich, I.N., Voronov, F.F., Bokuta, S.A.: Handbook on Elastic Constants and Moduli of Elasticity for Metals and Nonmetals. Naukova Dumka, Kiev (1982)
Greaves, G.N., Greer, A.L., Lakes, R.S., Rouxel, T.: Poisson’s ratio and modern materials. Nat. Mater. 10, 823–837 (2011)
Kim, K., Lambrecht, W.R.L., Segal, B.: Electronic structure of GaN with strain and phonon distortions. Phys. Rev. B 50, 1502 (1994)
Kleinman, L.: Deformation potentials in silicon. I. Uniaxial strain. Phys. Rev. 128, 2614 (1962)
Harrison, W.A.: Electronic Structure and Properties of Solids. Dover, New York (1989)
Mayer, B., Anton, H., Bott, E., Methfessel, M., Sticht, J.: Ab-initio calculation of the elastic constants and thermal expansion coefficients of Laves phases. Intermetallics 11, 23–32 (2003)
Singh, D.J.: Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional. Phys. Rev. B 82, 205102 (2010)
Tran, F., Blaha, P., Schwarz, K.: Band gap calculations with Becke–Johnson exchange potential. J. Phys. Condens. Matter 19, 196208 (2007)
Ambrosch-Draxl, C., Sofo, J.O.: Linear optical properties of solids within the full-potential linearized augmented planewave method. Comput. Phys. Commun. 175, 1–14 (2006)
Wooten, F.: Optical Properties of Solids. Academic Press, New York (1972)
Penn, D.R.: Wave-number-dependent dielectric function of semiconductors. Phys. Rev. 128, 2093 (1962)
Ravindra, N.M., Ganapathy, P., Choi, J.: Energy gap-refractive index relations in semiconductors—an overview. Infrared Phys. Technol. 50, 21–29 (2007)
Gupta, V.P., Ravindra, N.M.: Comments on the Moss formula. Phys. Stat. Sol. B 10, 715–719 (1980)
Ravindra, N.M., Auluck, S., Srivastava, V.K.: On the Penn gap in semiconductors. Phys. Stat. Sol. B 93, 155–160 (2003)
Acknowledgements
The authors would like to thank IT department of National Center for Physics (NCP), Islamabad for supplying computational resources. The author (H. A. Yakout) extends his appreciation to the Deanship of Scientific Research at King Khalid University for funding this work through research groups program under Grant Number (RGP.1/107/42). The author (P. Ahmad) also extends his appreciation to the higher education commission of Pakistan (HEC) for providing funds for our research work under the National Research program for Universities (NRPU) Project No. 10928.
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Rehman, F., Dahshan, A., Yakout, H.A. et al. Tuning the optical properties through bandgap engineering in Si-doped YAuPb: ab initio study. J Comput Electron 21, 119–127 (2022). https://doi.org/10.1007/s10825-021-01845-x
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DOI: https://doi.org/10.1007/s10825-021-01845-x