Skip to main content
SpringerLink
Log in

A comprehensive first-principles study on the physical properties of Sr2ScBiO6 for low-cost energy technologies

  • Published:
Optical and Quantum Electronics Aims and scope Submit manuscript

Abstract

This paper presents a thorough first-principles investigation of the physical attributes of the double perovskite (DP) oxide, Sr2ScBiO6. The calculated lattice constant and the bond lengths adequately reflect the experimental data. In addition, the mBJ exchange potential analysis classified Sr2ScBiO6 as having a p-type semiconducting nature with an indirect bandgap value of 2.765 eV. Moreover, the mechanical properties analysis and the related elastic constants demonstrate the anisotropic nature of the Sr2ScBiO6 with decent mechanical stability. Apart from that, the Sr2ScBiO6 was considered a brittle non-central force solid with dominant covalent bondings. The varying optical parameter evaluations highlighted the potential use of Sr2ScBiO6 in visible-light (VIS) and ultraviolet (UV)-based optoelectronic devices. Furthermore, the semiconducting nature of Sr2ScBiO6 was verified through its thermoelectric response, which revealed that the charge carriers mostly consist of holes. The Sr2ScBiO6 recorded a high figure of merit (ZT) value, confirming that the material would be advantageous in renewable energy and thermoelectric (TE) applications.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5

Similar content being viewed by others

Data availability

Not applicable.

Code availability

Not applicable.

References

  • Albalawi, H., Nazir, G., Younas, M., Al-Qaisi, S., Ashiq, M., Alzahrani, J., Somaily, H., Morsi, M., Ghrib, T.: Study of lead-free vacancy ordered double perovskites Cs2TeX6 (X= Cl, Br, I) for solar cells, and renewable energy. Phys. Scr. 97, 095801 (2022)

    ADS  Google Scholar 

  • Ali, M.A., Reshak, A.H., Murtaza, G., AL-Anazy, M., Althib, H., Flemban, T.H., Bila, J.: Optoelectronic and transport properties of Rb/Cs2TeI6 defective perovskites for green energy applications. Int. J. Energy Res. 45(6), 8448–8455 (2021)

    Google Scholar 

  • Ali, M.A., Bahajjaj, A.A.A., Al-Qaisi, S., Sillanpää, M., Khan, A., Wang, X.: Structural, electronic, magnetic and thermoelectric properties of Tl2NbX6 (X= Cl, Br) variant perovskites calculated via density functional theory. J. Comput. Chem. (2023). https://doi.org/10.1002/jcc.27166

    Article  Google Scholar 

  • Al-Muhimeed, T.I., Alzahrani, J., Rouf, S.A., Al-Qaisi, S., Anbarasan, R., Mahmood, Q., Albalawi, H., Alharthi, S., Amin, M.A., Somaily, H.: Tuning of band gap by anion variation of Ga2TiX6 (X= Cl, Br, I) for solar cells and renewable energy. Phys. Scripta 97, 085815 (2022)

    ADS  Google Scholar 

  • Al-Qaisi, S., Abu-Jafar, M., Gopir, G.K., Khenata, R.: Electronic, structural and magnetic properties of TbO under pressure: FP-LAPW study. Phase Transit. 89, 1155–1164 (2016)

    Google Scholar 

  • Al-Qaisi, S., Abu-Jafar, M., Gopir, G.K., Ahmed, R., Omran, S.B., Jaradat, R., Dahliah, D., Khenata, R.: Structural, elastic, mechanical and thermodynamic properties of terbium oxide: first-principles investigations. Results Phys. 7, 709–714 (2017)

    ADS  Google Scholar 

  • Al-Qaisi, S., Ahmed, R., Ul Haq, B., Rai, D.P., Tahir, S.A.: A comprehensive first-principles computational study on the physical properties of lutetium aluminum perovskite LuAlO3. Mater. Chem. Phys. 250, 123148 (2020)

    Google Scholar 

  • Al-Qaisi, S., Rai, D., Alshahrani, T., Ahmed, R., Haq, B.U., Tahir, S.A., Khuili, M., Mahmood, Q.: Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations. Mater. Sci. Semicond. Process. 128, 105766 (2021a)

    Google Scholar 

  • Al-Qaisi, S., Rai, D., Haq, B.U., Ahmed, R., Vu, T.V., Khuili, M., Tahir, S.A., Alhashim, H.H.: First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X= Br, I). Mater. Chem. Phys. 258, 123945 (2021b)

    Google Scholar 

  • Al-Qaisi, S., Ali, M.A., Alrebdi, T.A., Vu, T.V., Morsi, M., Haq, B.U., Ahmed, R., Mahmood, Q., Tahir, S.A.: First-principles investigations of Ba2NaIO6 double Perovskite semiconductor: material for low-cost energy technologies. Mater. Chem. Phys. 275, 125237 (2022a)

    Google Scholar 

  • Al-Qaisi, S., Mushtaq, M., Alzahrani, J.S., Alkhaldi, H., Alrowaili, Z., Rached, H., Haq, B.U., Mahmood, Q., Al-Buriahi, M., Morsi, M.: First-principles calculations to investigate electronic, structural, optical, and thermoelectric properties of semiconducting double perovskite Ba2YBiO6. Micro Nanostruct. 170, 207397 (2022b)

    Google Scholar 

  • Al-Qaisi, S., Mushtaq, M., Alomairy, S., Vu, T.V., Rached, H., Haq, B.U., Mahmood, Q., Al-Buriahi, M.S.: First-principles investigations of Na2CuMCl6 (M = Bi, Sb) double perovskite semiconductors: materials for green technology. Mater. Sci. Semicond. Process. 150, 106947 (2022c)

    Google Scholar 

  • Al-Qaisi, S., Mebed, A.M., Mushtaq, M., Rai, D., Alrebdi, T.A., Sheikh, R.A., Rached, H., Ahmed, R., Faizan, M., Bouzgarrou, S.: A theoretical investigation of the lead-free double perovskites halides Rb2XCl6 (X= Se, Ti) for optoelectronic and thermoelectric applications. J. Comput. Chem. 44, 1690–1703 (2023)

    Google Scholar 

  • Alshahrani, T., Mustafa, G.M., Flemban, T.H., Althib, H., Al-Qaisi, S., Kattan, N.A., Mahmood, Q.: Probing of optoelectronic and transport properties of zinc based ZnY2X4 (X= S, Se) spinels for renewable energy. ECS J. Solid State Sci. Technol. 9, 105001 (2020)

    ADS  Google Scholar 

  • Amin, M.A., Nazir, G., Mahmood, Q., Alzahrani, J., Kattan, N.A., Mera, A., Mirza, H., Mezni, A., Refat, M.S., Gobouri, A.A.: Study of double perovskites X2InSbO6 (X= Sr, Ba) for renewable energy; alternative of organic-inorganic perovskites. J. Market. Res. 18, 4403–4412 (2022)

    Google Scholar 

  • Anderson, O.L., Demarest, H.H., Jr.: Elastic constants of the central force model for cubic structures: polycrystalline aggregates and instabilities. J. Geophys. Res. 76, 1349–1369 (1971)

    ADS  Google Scholar 

  • Arikan, N., Yildiz, G.D., Yildiz, Y.G., İyigör, A.: Electronic, elastic, vibrational and thermodynamic properties of HfIrX (X= As, Sb and Bi) compounds: insights from DFT-based computer simulation. J. Electron. Mater. 49, 1–11 (2020)

    Google Scholar 

  • Ashiq, M., Mahmood, Q., Zelai, T., Hakami, O., Kattan, N.A., Albalawi, H., Aljameel, A., Bouzgarrou, S., Ghrib, T., Hussein, K.I.: The narrow band bap double perovskites X2CuInCl6 (X= K, Rb, Cs) for optoelectronics, and thermoelectric applications. Mater. Sci. Eng. B 296, 116690 (2023)

    Google Scholar 

  • Aziz, A., Aldaghfag, S.A., Zahid, M., Iqbal, J., Yaseen, M., Somaily, H.: Theoretical investigation of X2NaIO6 (X= Pb, Sr) double perovskites for thermoelectric and optoelectronic applications. Phys. b: Condens. Matter 630, 413694 (2022)

    Google Scholar 

  • Behera, D., Mohammed, B., Taieb, S., Mokhtar, B., Al-Qaisi, S., Mukherjee, S.K.: First-principle investigations on optoelectronics and thermoelectric properties of lead-free Rb2InSbX6 (X= Cl, Br) double perovskites: for renewable energy applications. Eur. Phys. J. plus 138, 520 (2023)

    Google Scholar 

  • Benkaddour, Y., Abdelaoui, A., Yakoubi, A., Khachai, H., Al-Douri, Y., Omran, S.B., Shankar, A., Khenata, R., Voon, C.H., Prakash, D., Verma, K.D.: First-principle calculations of structural, elastic, and electronic properties of intermetallic rare earth R2Ni2Pb (R = Ho, Lu, and Sm) compounds. J. Supercond. Novel Magn. 31, 395–403 (2018)

    Google Scholar 

  • Bidai, K., Ameri, M., Amel, S., Ameri, I., Al-Douri, Y., Varshney, D., Voon, C.: First-principles calculations of pressure and temperature dependence of thermodynamic properties of anti-perovskite BiNBa3 compound. Chin. J. Phys. 55, 2144–2155 (2017)

    Google Scholar 

  • Blaha, P., Schwarz, K., Madsen, G.K., Kvasnicka, D., Luitz, J.: WIEN2K, An Augmented Plane Wave+ Local Orbitals Program for Calculating Crystal Properties, edited by K. Schwarz, Vienna University of Technology, Austria (2001)

  • Boudiaf, K., Bouhemadou, A., Al-Douri, Y., Khenata, R., Bin-Omran, S., Guechi, N.: Electronic and thermoelectric properties of the layered BaFAgCh (Ch= S, Se and Te): first-principles study. J. Alloy. Compd. 759, 32–43 (2018)

    Google Scholar 

  • Bowler, D.: Density functional theory: a tale of success in three codes. J. Phys.: Condens. Matter 28, 421001 (2016)

    ADS  Google Scholar 

  • Caid, M., Rached, D., Al-Qaisi, S., Rached, Y., Rached, H.: DFT calculations on physical properties of the lead-free halide-based double perovskite compound Cs2CdZnCl6. Solid State Commun. 369, 115216 (2023)

    Google Scholar 

  • Dar, S.A., Sharma, R., Srivastava, V., Sakalle, U.K.: Investigation on the electronic structure, optical, elastic, mechanical, thermodynamic and thermoelectric properties of wide band gap semiconductor double perovskite Ba2InTaO6. RSC Adv. 9, 9522–9532 (2019)

    ADS  Google Scholar 

  • Dimitrovska, S., Aleksovska, S., Kuzmanovski, I.: Prediction of the unit cell edge length of cubic A22+ BB′ O6 perovskites by multiple linear regression and artificial neural networks. Open Chem. 3, 198–215 (2005)

    Google Scholar 

  • Dufek, P., Blaha, P., Schwarz, K.: Applications of Engel and Vosko’s generalized gradient approximation in solids. Phys. Rev. B 50, 7279 (1994)

    ADS  Google Scholar 

  • Haid, S., Benstaali, W., Abbad, A., Bouadjemi, B., Bentata, S., Aziz, Z.: Thermoelectric, structural, optoelectronic and magnetic properties of double perovskite Sr2CrTaO6: first principle study. Mater. Sci. Eng. B 245, 68–74 (2019)

    Google Scholar 

  • Hanif, A., Aldaghfag, S.A., Aziz, A., Yaseen, M., Murtaza, A.: Theoretical investigation of physical properties of Sr2XNbO6 (X= La, Lu) double perovskite oxides for optoelectronic and thermoelectric applications. Int. J. Energy Res. 46, 10633–10643 (2022)

    Google Scholar 

  • Haq, B.U., AlFaify, S., Al-shahrani, T., Al-Qaisi, S., Ahmed, R., Laref, A., Tahir, S.: First-principles investigations of ZnO monolayers derived from zinc-blende and 5–5 phases for advanced thermoelectric applications. J. Phys. Chem. Solids 149, 109780 (2021)

    Google Scholar 

  • Haq, B.U., AlFaify, S., Ahmed, R., Al-Qaisi, S., Alsardia, M., Khadka, I., Kim, S.-H.: Thermoelectric properties of different polymorphs of gallium phosphide: a first-priniciples study. Ceram. Int. 48, 642–647 (2022)

    Google Scholar 

  • Haque, E., Hossain, M.A.: High Seebeck coefficient and ultra-low lattice thermal conductivity in Cs2InAgCl6. arXiv preprint arXiv:1802.08136 (2018)

  • Hu, S., Ren, Z., Djurišić, A.B., Rogach, A.L.: Metal halide perovskites as emerging thermoelectric materials. ACS Energy Lett. 6, 3882–3905 (2021)

    Google Scholar 

  • Jasiukiewicz, C., Karpus, V.: Debye temperature of cubic crystals. Solid State Commun. 128, 167–169 (2003)

    ADS  Google Scholar 

  • Kazin, P., Abakumov, A., Zaytsev, D., Tretyakov, Y.D., Khasanova, N., Van Tendeloo, G., Jansen, M.: Synthesis and crystal structure of Sr2ScBiO6. J. Solid State Chem. 162, 142–147 (2001a)

    ADS  Google Scholar 

  • Kazin, P.E., Zaitsev, D.D., Tret’yakov, Y.D., Jansen, M.: Phase relations in the Bi–(Pb)–Sr–Ca–Cu–Sc–O System. Inorg. Mater. 37, 1046–1050 (2001b)

    Google Scholar 

  • Khandy, S.A., Gupta, D.C.: Intrinsic magnetism and thermoelectric applicability of novel halide perovskites Cs2GeMnX6 (X= Cl, Br): Route towards spintronics and energy harvesting technologies. Mater. Sci. Eng. B 265, 114985 (2021a)

    Google Scholar 

  • Khandy, S.A., Gupta, D.C.: Insight view of double perovskites Ba2XNbO6 (X= Ho, Yb) for spintronics and thermoelectric applications. Int. J. Energy Res. 45, 13338–13354 (2021b)

    Google Scholar 

  • Khandy, S.A., Gupta, D.C.: DFT analogue of prospecting the spin-polarised properties of layered perovskites Ba2ErNbO6 and Ba2TmNbO6 influenced by electronic structure. Sci. Rep. 12, 19690 (2022)

    ADS  Google Scholar 

  • Khandy, S.A., Yousuf, S., Bhat, T., Singh, S., Sofi, S., Mir, S., Seh, A.Q., Nabi, M., Ganie, N., Rasool, A.: Forecasting electronic-band structure and magnetism in complex double perovskite Ba2CdReO6. AIP Conf. Proc. 2265, 030359 (2020)

    Google Scholar 

  • Khandy, S.A., Alshahrani, T., Elsaeedy, H., Gupta, D.C.: First-principles calculations to investigate structural, electronic, phonon, magnetic and thermal properties of stable halide perovskite semiconductors Cs2GeMnI6 and Cs2GeNiI6. J. Alloy. Compd. 957, 170296 (2023)

    Google Scholar 

  • Khuili, M., Bounbaa, M., Fazouan, N., Abou Elmakarim, H., Sadiki, Y., Al-Qaisi, S., Allaoui, I., Maskar, E.H., Chahid, E.H., Maher, K., Abba, E.H.: First-principles study of structural, elastic, optoelectronic and thermoelectric properties of B-site-ordered quadruple perovskite Ba4Bi3NaO12. J. Solid State Chem. 322, 123955 (2023a)

    Google Scholar 

  • Khuili, M., Saadi, H., Fazouan, N., Sadiki, Y., Al-Qaisi, S., Atmani, E.H., Abba, E.H.: Study of the dependence of the ZT figure of merit on doping and temperature of ZnO. Int. J. Comput. Mater. Sci. Eng. 13, 2350013 (2023b)

    Google Scholar 

  • Khuili, M., El Hallani, G., Fazouan, N., Atmani, E., Allaoui, I., Al-Qaisi, S., Abba, E., Lekouch, K.: Experimental and theoretical studies of Mg-doped ZnO (Mg: ZnO) for optoelectronic applications. Int. J. Modern Phys. B 37, 2350210 (2023c)

    ADS  Google Scholar 

  • Litimein, F., Khenata, R., Bouhemadou, A., Al-Douri, Y., Omran, S.B.: First-principle calculations to investigate the elastic and thermodynamic properties of R BRh3 (R= Sc, Y and La) perovskite compounds. Mol. Phys. 110, 121–128 (2012)

    ADS  Google Scholar 

  • Madsen, G.K., Singh, D.J.: BoltzTraP. A code for calculating band-structure dependent quantities. Comput. Phys. Commun. 175, 67–71 (2006)

    ADS  MATH  Google Scholar 

  • Madsen, G.K., Blaha, P., Schwarz, K., Sjöstedt, E., Nordström, L.: Efficient linearization of the augmented plane-wave method. Phys. Rev. B 64, 195134 (2001)

    ADS  Google Scholar 

  • Mahmood, Q., Nazir, G., Alzahrani, J., Kattan, N.A., Al-Qaisi, S., Albalawi, H., Mera, A., Mersal, G.A., Ibrahim, M.M., Amin, M.A.: Room temperature ferromagnetism and thermoelectric behavior of calcium based spinel chalcogenides CaZ2S4 (Z= Ti, V, Cr, Fe) for spintronic applications. J. Phys. Chem. Solids 167, 110742 (2022)

    Google Scholar 

  • Manzar, A., Murtaza, G., Khenata, R., Muhammad, S.: Electronic band structure and optical response of spinel SnX2O4 (X= Mg, Zn) through modified Becke–Johnson potential. Chin. Phys. Lett. 30, 047401 (2013)

    ADS  Google Scholar 

  • Maskar, E., Lamrani, A.F., Belaiche, M., Es-Smairi, A., Khuili, M., Al-Qaisi, S., Vu, T.V., Rai, D.: Electronic, magnetic, optical and transport properties of wurtzite-GaN doped with rare earth (RE= Pm, Sm, and Eu): First principles approach. Surfaces Interfaces 24, 101051 (2021)

    Google Scholar 

  • Mishra, S., Choudhary, R., Parida, S.: Structural, dielectric, electrical and optical properties of Li/Fe modified barium tungstate double perovskite for electronic devices. Ceram. Int. 48, 17020–17033 (2022)

    Google Scholar 

  • Moulay, N., Ameri, M., Azaz, Y., Zenati, A., Al-Douri, Y., Ameri, I.: Predictive study of structural, electronic, magnetic and thermodynamic properties of XFeO3 (X= Ag, Zr and Ru) multiferroic materials in cubic perovskite structure: first-principles calculations. Mater. Sci.-Pol. 33, 402–413 (2015)

    ADS  Google Scholar 

  • Muhammad, R., Shuai, Y., Tan, H.-P.: First-principles study on alkaline earth metal atom substituted monolayer boron nitride (BN). J. Mater. Chem. C 5, 8112–8127 (2017)

    Google Scholar 

  • Murnaghan, F.: The compressibility of media under extreme pressures. Proc. Natl. Acad. Sci. u.s.a. 30, 244 (1944)

    ADS  MathSciNet  MATH  Google Scholar 

  • Murtaza, G., AlObaid, A.A., Al-Muhimeed, T.I., Al-Qaisi, S., Rehman, A., Hegazy, H., Nazir, G., Morsi, M., Mahmood, Q.: Tailoring of band gap to tune the optical and thermoelectric properties of Sr1-xBaxSnO3 stannates for clean energy; probed by DFT. Chem. Phys. 551, 111322 (2021)

    Google Scholar 

  • Mustafa, G.M., Hassan, M., Aloufi, N.M., Saba, S., Al-Qaisi, S., Mahmood, Q., Albalawi, H., Bouzgarrou, S., Somaily, H., Mera, A.: Half metallic ferroamgnetism, and transport properties of vacancy ordered double perovskites Rb2 (Os/Ir) X6 (X= Cl, Br) for spintronic applications. Ceram. Int. 48, 23460–23467 (2022)

    Google Scholar 

  • Nazir, N., Ikram, M.: Tuning of the structural, morphological, dielectric, and magnetoresistance properties of Gd2NiMnO6 double perovskite by Ca doping. Physica B 632, 413734 (2022)

    Google Scholar 

  • Parrey, K.A., Khandy, S.A., Islam, I., Laref, A., Gupta, D.C., Niazi, A., Aziz, A., Ansari, S., Khenata, R., Rubab, S.: Electronic structure, optical and transport properties of double perovskite La2NbMnO6: a theoretical understanding from DFT calculations. J. Electron. Mater. 47, 3615–3621 (2018)

    ADS  Google Scholar 

  • Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865 (1996)

    ADS  Google Scholar 

  • Pettifor, D.: Theoretical predictions of structure and related properties of intermetallics. Mater. Sci. Technol. 8, 345–349 (1992)

    ADS  Google Scholar 

  • Pugh, S.: XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. London Edinb. Dublin Philos. Magaz. J. Sci. 45, 823–843 (1954)

    Google Scholar 

  • Rached, Y., Caid, M., Rached, H., Merabet, M., Benalia, S., Al-Qaisi, S., Djoudi, L., Rached, D.: Theoretical insight into the stability, magneto-electronic and thermoelectric properties of XCrSb (X: Fe, Ni) half-Heusler alloys and their superlattices. J. Supercond. Novel Magn. 35, 875–887 (2022)

    Google Scholar 

  • Rahman, A.U., Aurangzeb, M., Khan, R., Zhang, Q., Dahshan, A.: Predicted double perovskite material Ca2ZrTiO6 with enhanced n-type thermoelectric performance. J. Solid State Chem. 305, 122661 (2022)

    Google Scholar 

  • Rai, D., Laref, A., Khuili, M., Al-Qaisi, S., Vu, T.V., Vo, D.D.: Electronic, magnetic and optical properties of monolayer (ML) hexagonal ZnSe on vacancy defects at Zn sites from DFT-1/2 approach. Vacuum 182, 109597 (2020)

    ADS  Google Scholar 

  • Rameshe, B., Rajagopalan, M., Palanivel, B.: Electronic structure, structural phase stability, optical and thermoelectric properties of Sr2AlM’O6 (M’= Nb and Ta) from first principle calculations. Comput. Condens. Matter 4, 13–22 (2015)

    Google Scholar 

  • Reshak, A.H., Auluck, S., Piasecki, M., Myronchuk, G., Parasyuk, O., Kityk, I., Kamarudin, H.: Absorption and photoconductivity spectra of Ag2GeS3 crystal: experiment and theory. Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 93, 274–279 (2012)

    ADS  Google Scholar 

  • Roy, P., Bose, I., Maiti, T.: Synthesis and characterization of Sr2TiMO6 (M= Fe, Co) double perovskites for high temperature thermoelectric applications. Integr. Ferroelectr. 174, 34–42 (2016)

    ADS  Google Scholar 

  • Saxena, M., Maiti, T.: Compositional modification of Sr2TiCoO6 double perovskites by Mo and La for high temperature thermoelectric applications. Ceram. Int. 44, 2732–2737 (2018a)

    Google Scholar 

  • Saxena, M., Maiti, T.: Evaluation of Ba doped Sr2TiFe0.5Mo0.5O6 double perovskites for high temperature thermoelectric power generation. Scripta Mater. 155, 85–88 (2018b)

    Google Scholar 

  • Schwarz, K., Blaha, P., Madsen, G.K.: Electronic structure calculations of solids using the WIEN2k package for material sciences. Comput. Phys. Commun. 147, 71–76 (2002)

    ADS  MATH  Google Scholar 

  • Shivhare, V., Khandy, S.A., Gupta, D.C.: Probing the structural, mechanical, phonon, thermal, and transport properties of magnetic halide perovskites XTiBr3 (X= Rb, Cs) through ab-initio results. Sci. Rep. 13, 9115 (2023)

    ADS  Google Scholar 

  • Song, X., Shai, X., Deng, S., Wang, J., Li, J., Ma, X., Li, X., Wei, T., Ren, W., Gao, L.: Anisotropic chalcogenide perovskite CaZrS3: a promising thermoelectric material. J. Phys. Chem. C 126, 11751–11760 (2022)

    Google Scholar 

  • Sun, Z., Li, S., Ahuja, R., Schneider, J.M.: Calculated elastic properties of M2AlC (M= Ti, V, Cr, Nb and Ta). Solid State Commun. 129, 589–592 (2004)

    ADS  Google Scholar 

  • Tran, F., Blaha, P.: Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys. Rev. Lett. 102, 226401 (2009)

    ADS  Google Scholar 

  • Vaitheeswaran, G., Kanchana, V., Svane, A., Delin, A.: Elastic properties of MgCNi3—a superconducting perovskite. J. Phys.: Condens. Matter 19, 326214 (2007)

    Google Scholar 

  • Wachter, P., Filzmoser, M., Rebizant, J.: Electronic and elastic properties of the light actinide tellurides. Physica B 293, 199–223 (2001)

    ADS  Google Scholar 

  • Xu, X., Xu, Y., Ma, J., Yin, Y., Fronzi, M., Wang, X., Bi, L.: Tailoring electronic structure of perovskite cathode for proton-conducting solid oxide fuel cells with high performance. J. Power Sources 489, 229486 (2021)

    Google Scholar 

  • Yang, Y., Li, J., Yuan, Y., Pan, F., Shi, D., Lin, C., Du, X., Sun, J.: Synthesis and crystal structure of Sr3Bi2O6 and structural change in the strontium–bismuth-oxide system. Dalton Trans. 47, 1888–1894 (2018)

    Google Scholar 

  • Zhao, M., Liu, S., Cai, H., Zhao, F., Song, Z., Liu, Q.: Efficient broadband near-infrared phosphor Sr2ScSbO6: Cr3+ for solar-like lighting. Sci. China Mater. 65, 748–756 (2022)

    Google Scholar 

  • Zhou, D., Liu, J., Xu, S., Peng, P.: Thermal stability and elastic properties of Mg2X (X= Si, Ge, Sn, Pb) phases from first-principle calculations. Comput. Mater. Sci. 51, 409–414 (2012)

    Google Scholar 

Download references

Acknowledgements

The author (Tahani A. Alrebdi) extends her sincere appreciation to Princess Nourah bint Abdulrahman University Researchers Supporting Project no. (PNURSP2023R71), Princess Nourah bint Abdulrahman University, Riyadh, Saudi Arabia. The authors extend their appreciation to the Deanship of Scientific Research at King Khalid University, Saudi Arabia for funding this work through Large Groups Project under Grant no. L.R.G.P2/515/44.

Author information

Authors and Affiliations

  1. Palestinian Ministry of Education and Higher Education, Nablus, Palestine

    Samah Al-Qaisi

  2. Faculty of Exact Sciences and Informatics, Department of Physics, Hassiba Benbouali University of Chlef, Ould-Fares, Chlef, Algeria

    Habib Rached

  3. Magnetic Materials Laboratory, Department of Materials and sustainable development, Faculty of Exact Sciences, Djillali Liabes University of Sidi Bel-Abbes, Djillali Liabes, Algeria

    Habib Rached

  4. Department of Physics, Government Post Graduate Jahanzeb College Saidu Sharif, Swat, 19130, Khyber Pakhtunkhwa, Pakistan

    Malak Azmat Ali

  5. Department of Nanotechnology and Advanced Materials Engineering, Sejong University, Seoul, Republic of Korea

    Zeesham Abbas

  6. Department of Physics, College of Science, Princess Nourah Bint Abdulrahman University, Riyadh, Saudi Arabia

    Tahani A. Alrebdi

  7. Department of Radiological Sciences, College of Applied Medical Sciences, King Khalid University, 61421, Abha, Saudi Arabia

    Khaild I. Hussein

  8. CRMEF of Beni Mellal-Khénifra, Beni-Mellal, Morocco

    Mohamed Khuili

  9. Superior School of Technology (EST-Khenifra), University of Sultan Moulay Slimane, PB 170, 54000, Khenifra, Morocco

    Mohamed Khuili

  10. Department of Physics, University of Lakki Marwat, Lakki Marwat, 28420, Khyber Pukhtunkhwa, Pakistan

    Nasir Rahman

  11. Division of Research and Innovation, School of Applied and Life Sciences, Uttaranchal University, Dehradun, 248007, India

    Ajay Singh Verma

  12. Physics Department, College of Science, Jouf University, Al-Jouf, P.O. Box 2014, Sakaka, Saudi Arabia

    Mohammed Ezzeldien

  13. Metallurgy and Material Science Tests (MMST) Lab, Department of Physics, Faculty of Science, South Valley University, Qena, Egypt

    Mohammed Ezzeldien

  14. Department of Physics, College of Arts and Science, Prince Sattam Bin Abdulaziz University, Wadi Addawasir, Saudi Arabia

    Manal Morsi

  15. Department of Physics, Girl College for Art, Science, and Education, Ain-Shams University, Cairo, Egypt

    Manal Morsi

Authors
  1. Samah Al-Qaisi
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Habib Rached
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Malak Azmat Ali
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Zeesham Abbas
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Tahani A. Alrebdi
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Khaild I. Hussein
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Mohamed Khuili
    View author publications

    You can also search for this author in PubMed Google Scholar

  8. Nasir Rahman
    View author publications

    You can also search for this author in PubMed Google Scholar

  9. Ajay Singh Verma
    View author publications

    You can also search for this author in PubMed Google Scholar

  10. Mohammed Ezzeldien
    View author publications

    You can also search for this author in PubMed Google Scholar

  11. Manal Morsi
    View author publications

    You can also search for this author in PubMed Google Scholar

Contributions

SA-Q, HR, MAA, ZA, TAA wrote the main manuscript. KIH, MK, NR prepared figures. ASV, ME, MM reviewed the manuscript.

Corresponding authors

Correspondence to Samah Al-Qaisi or Tahani A. Alrebdi.

Ethics declarations

Conflict of interest

No conflict of interests/competing interests.

Ethical approval

Not applicable.

Additional information

Publisher's Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Al-Qaisi, S., Rached, H., Ali, M.A. et al. A comprehensive first-principles study on the physical properties of Sr2ScBiO6 for low-cost energy technologies. Opt Quant Electron 55, 1015 (2023). https://doi.org/10.1007/s11082-023-05282-x

Download citation

  • Received:

  • Accepted:

  • Published:

  • DOI: https://doi.org/10.1007/s11082-023-05282-x

Keywords

Search

Navigation