Modeling of Cr3+ doped Cassiterite (SnO2) Single Crystals

Maroj Bharati; Vikram Singh; Ram Kripal

doi:10.61927/igmin207

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Biology Group Research Article 記事ID: igmin207

Modeling of Cr3+ doped Cassiterite (SnO2) Single Crystals

Computational Biology Physical Chemistry Spectroscopy Inorganic Chemistry

Maroj Bharati ¹ ,

Vikram Singh ¹ and

Ram Kripal ^* ²

Affiliation

Department of Physics, Nehru Gram Bharti (DU), Jamunipur, Prayagraj, India

EPR Laboratory, Department of Physics, University of Allahabad, Prayagraj-211002, India

DOI10.61927/igmin207 全文HTML 全文PDF この記事を引用する

要約

Using the superposition model, the crystal field and zero-field splitting parameters of Cr³⁺ doped cassiterite (tin oxide), SnO₂ single crystals are computed. For calculations, the appropriate locations for Cr³⁺ ions in SnO₂ with distortion are taken into account. The experimental values and the zero-field splitting parameters in theory with local distortion agree fairly well. Using the Crystal Field Analysis Program and crystal field parameters, the optical energy bands for Cr³⁺ in SnO₂ are calculated. The findings indicate that in SnO₂ single crystals, one of the Sn⁴⁺ ions is replaced by Cr³⁺ ions.

数字

参考文献

Stefaniuk I, Rudowicz C, Gnutek P, Suchocki A. EPR Study of Cr3+ and Fe3+ Impurity Ions in Nominally Pure and Co2+-Doped YAlO3 Single Crystals. Appl Magn Reson. 2009;36:371-380.
Mabbs FE, Collison D, Gatteschi D. Electron Paramagnetic Resonance of d Transition Metal Compounds. Amsterdam: Elsevier; 1992.
Weil JA, Bolton JR. Electron Paramagnetic Resonance: Elementary Theory and Practical Applications. 2nd ed. New York: Wiley; 2007.
Pilbrow JR. Transition Ion Electron Paramagnetic Resonance. Oxford: Clarendon Press; 1990.
Bansal RS, Seth VP, Chand P, Gupta SK. EPR and optical spectra of vanadyl ion (impurities) in three polycrystalline solids. J Phys Chem Solids. 1991;52:389-392.
Brik MG, Avram CN, Avram NM. Calculations of spin Hamiltonian parameters and analysis of trigonal distortions in LiSr(Al,Ga)F6+ crystals. Physica B. 2006;384:78-81. doi: 10.1016/j.physb.2006.05.155.
Pandey S, Kripal R, Yadav AK, Açıkgöz M, Gnutek P, Rudowicz C. Implications of direct conversions of crystal field parameters into zero-field splitting ones - Case study: Superposition model analysis for Cr3+ ions at orthorhombic sites in LiKSO4. J Lumin. 2021;230:117548.
Rudowicz C, Gnutek P, Açikgöz M. Superposition model in electron magnetic resonance spectroscopy – a primer for experimentalists with illustrative applications and literature database. Appl Spectr Rev. 2019;54(8):673-718. https://doi.org/10.1080/05704928.2018.1494601.
Shehzad K, Shah NA, Amin M, Abbas M, Syed WA. Synthesis of SnO2 Nanowires for CO, CH4 and CH3OH Gases Sensing. Int J Distrib Sens Netw. 2018;14(8):1-10. https://doi.org/10.1177/1550147718790750.
Lee SG, Han SB, Lee WJ, Park KW. Effect of Sb-Doped SnO2 Nanostructures on Electrocatalytic Performance of a Pt Catalyst for Methanol Oxidation Reaction. Catalysts. 2020;10(8):2-15. https://doi.org/10.3390/catal10080866.
Dinh NN, Bernard MC, Goff AH, Stergiopoulos T, Falaras P. Photoelectrochemical Solar Cells Based on SnO2 Nanocrystalline Films. C R Chim. 2006;9(5-6):676-683. https://doi.org/10.1016/j.crci.2005.02.042.
Manikandan K, Dhanuskodi S, Maheswari N, Muralidharan G. SnO2 Nanoparticles for Supercapacitor Application. AIP Conf Proc. 2016;173:050048. http://dx.doi.org/10.1063.4947702.
Ginley DS. Transparent Conducting Oxides Based on Tin Oxide. In: Kykyneshi R, Zeng JP, Cann DP, eds. Handbook of Transparent Conductors. 2011:171-191. http://dx.doi.org/10.1007/978-1-4419-1638-96.
Bhawna, Choudhary AK, Gupta A, Kumar S, Kumar P, Singh RP, Kumar V. Synthesis, Antimicrobial Activity, and Photocatalytic Performance of Ce Doped SnO2 Nanoparticles. Front Nanosci. 2020;2:595352. http://dx.doi.org/10.3389/fnano.2020.595352.
Filippatos PP, Kelaidis N, Vasilopoulou M, Davazoglou D, Chroneos A. Defect Processes in Halogen Doped SnO2. Appl Sci. 2021;11(2):1-14. https://doi.org/10.3390/app11020551.
Loan TT, Huong VH. Characterizations of Cr3+-doped SnO2 Powders Via a Hydrolysis Method. VNU J Sci: Math - Phys. 2023;39(4):55-63.
From WH. Electron paramagnetic Resonance of Cr3+ in SnO2. Phys Rev. 1963;131:961-963.
Von Werner HB. Uber die Verfeinerung der Kristallstrukturbestimmung einiger Vertreter des Rutiltyps: TiO2, SnO2, GeO2 und MgF2. Acta Cryst. 1956;9:515-520.
Rudowicz C, Karbowiak M. Disentangling intricate web of interrelated notions at the interface between the physical (crystal field) Hamiltonians and the effective (spin) Hamiltonians. Coord Chem Rev. 2015;287:28-63.
Rudowicz C. Concept of spin Hamiltonian, forms of zero field splitting and electronic Zeeman Hamiltonians and relations between parameters used in EPR. A critical review. Magn Reson Rev. 1987;13:1-89. Erratum, Rudowicz C. Magn Reson Rev. 1988;13:335.
Rudowicz C, Misra SK. Spin-Hamiltonian formalisms in electron magnetic resonance (EMR) and related spectroscopies. Appl Spectrosc Rev. 2001;36(1):11-63.
Rudowicz C. Transformation relations for the conventional Okq and normalised O'kq Stevens operator equivalents with k=1 to 6 and –k ≤ q ≤ k. J Phys C Solid State Phys. 1985;18(7):1415-1430; Erratum: Rudowicz C. J Phys C Solid State Phys. 1985;18(19):3837.
Rudowicz C, Chung CY. The generalization of the extended Stevens operators to higher ranks and spins, and a systematic review of the tables of the tensor operators and their matrix elements. J Phys Condens Matter. 2004;16(32):5825-5847.
Newman DJ, Ng B, eds. Superposition model. In: Newman DJ, Ng B, eds. Crystal Field Handbook. UK: Cambridge University Press; 2000:83-119.
Newman DJ, Ng B. The Superposition model of crystal fields. Rep Prog Phys. 1989;52:699-763.
Rudowicz C. On the derivation of the superposition-model formulae using the transformation relations for the Stevens operators. J Phys C Solid State Phys. 1987;20(35):6033-6037.
Rudowicz C, Gnutek P, Açıkgöz M. Superposition model in electron magnetic resonance spectroscopy – a primer for experimentalists with illustrative applications and literature database. Appl Spectrosc Rev. 2019;54:673-718.
Açıkgöz M. A study of the impurity structure for 3d3 (Cr3+ and Mn4+) ions doped into rutile TiO2 crystal. Spectrochim Acta A Mol Biomol Spectrosc. 2012 Feb;86:417-22. doi: 10.1016/j.saa.2011.10.061. Epub 2011 Nov 7. PMID: 22112572.
Müller KA, Berlinger W, Albers J. Paramagnetic resonance and local position of Cr3+ in ferroelectric BaTiO3. Phys Rev B Condens Matter. 1985 Nov 1;32(9):5837-5844. doi: 10.1103/physrevb.32.5837. PMID: 9937831.
Müller KA, Berlinger W. Superposition model for sixfold-coordinated Cr³⁺ in oxide crystals (EPR study). J. Phys. C: Solid State Phys. 1983; 16(35): 6861-6874.
Yeom TH, Chang YM, Rudowicz C. Cr³⁺ centres in LiNbO₃: Experimental and theoretical investigation of spin Hamiltonian parameters. Solid State Commun. 1993; 87(3): 245-249.
Siegel E, Muller K A. Structure of transition-metal—oxygen-vacancy pair centers. Rev. B 1979; 19(1): 109-120.
Rudowicz C, Bramley R. On standardization of the spin Hamiltonian and the ligand field Hamiltonian for orthorhombic symmetry. Chem. Phys. 1985; 83(10): 5192-5197.
Yeung YY, Newman DJ. Superposition-model analyses for the Cr3+ 4A2 ground state. Phys Rev B Condens Matter. 1986 Aug 15;34(4):2258-2265. doi: 10.1103/physrevb.34.2258. PMID: 9939914.
Yeung YY, Rudowicz C. Ligand field analysis of the 3d^N ions at orthorhombic or higher symmetry sites. Chem. 1992; 16(3): 207-216.
Yeung YY, Rudowicz C. Crystal Field Energy Levels and State Vectors for the 3d^N Ions at Orthorhombic or Higher Symmetry Sites. Comput. Phys. 1993;109(1): 150-152.
Chang Y M, Rudowicz C, Yeung YY. Crystal field analysis of the 3d^N ions at low symmetry sites including the ‘imaginary’ terms. Computers in Physics 1994; 8(5): 583-588.
Wybourne BG. Spectroscopic Properties of Rare Earth. New York, USA: Wiley; 1965.
Figgis BN, Hitchman MA. Ligand Field Theory and its Applications. New York: Wiley; 2000.
Adekeye JID. Optical Absorption Spectra of Chromium in Cassiterite Single Crystals. J Am Sci. 2009;5(4):141-146.
Adachi S. Photoluminescence Spectroscopy and Crystal-Field Parameters of Cr3+ Ion in Red and Deep Red-Emitting Phosphors. ECS J Solid State Sci Tech. 2019;8(12).
Adachi S. Review—Photoluminescence Properties of Cr3+-Activated Oxide Phosphors. ECS J Solid State Sci Tech. 2021;10:026001.

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[1] Stefaniuk I, Rudowicz C, Gnutek P, Suchocki A. EPR Study of Cr3+ and Fe3+ Impurity Ions in Nominally Pure and Co2+-Doped YAlO3 Single Crystals. Appl Magn Reson. 2009;36:371-380.

[2] Mabbs FE, Collison D, Gatteschi D. Electron Paramagnetic Resonance of d Transition Metal Compounds. Amsterdam: Elsevier; 1992.

[3] Weil JA, Bolton JR. Electron Paramagnetic Resonance: Elementary Theory and Practical Applications. 2nd ed. New York: Wiley; 2007.

[4] Pilbrow JR. Transition Ion Electron Paramagnetic Resonance. Oxford: Clarendon Press; 1990.

[5] Bansal RS, Seth VP, Chand P, Gupta SK. EPR and optical spectra of vanadyl ion (impurities) in three polycrystalline solids. J Phys Chem Solids. 1991;52:389-392.

[6] Brik MG, Avram CN, Avram NM. Calculations of spin Hamiltonian parameters and analysis of trigonal distortions in LiSr(Al,Ga)F6+ crystals. Physica B. 2006;384:78-81. doi: 10.1016/j.physb.2006.05.155.

[7] Pandey S, Kripal R, Yadav AK, Açıkgöz M, Gnutek P, Rudowicz C. Implications of direct conversions of crystal field parameters into zero-field splitting ones - Case study: Superposition model analysis for Cr3+ ions at orthorhombic sites in LiKSO4. J Lumin. 2021;230:117548.

[8] Rudowicz C, Gnutek P, Açikgöz M. Superposition model in electron magnetic resonance spectroscopy – a primer for experimentalists with illustrative applications and literature database. Appl Spectr Rev. 2019;54(8):673-718. https://doi.org/10.1080/05704928.2018.1494601.

[9] Shehzad K, Shah NA, Amin M, Abbas M, Syed WA. Synthesis of SnO2 Nanowires for CO, CH4 and CH3OH Gases Sensing. Int J Distrib Sens Netw. 2018;14(8):1-10. https://doi.org/10.1177/1550147718790750.

[10] Lee SG, Han SB, Lee WJ, Park KW. Effect of Sb-Doped SnO2 Nanostructures on Electrocatalytic Performance of a Pt Catalyst for Methanol Oxidation Reaction. Catalysts. 2020;10(8):2-15. https://doi.org/10.3390/catal10080866.

[11] Dinh NN, Bernard MC, Goff AH, Stergiopoulos T, Falaras P. Photoelectrochemical Solar Cells Based on SnO2 Nanocrystalline Films. C R Chim. 2006;9(5-6):676-683. https://doi.org/10.1016/j.crci.2005.02.042.

[12] Manikandan K, Dhanuskodi S, Maheswari N, Muralidharan G. SnO2 Nanoparticles for Supercapacitor Application. AIP Conf Proc. 2016;173:050048. http://dx.doi.org/10.1063.4947702.

[13] Ginley DS. Transparent Conducting Oxides Based on Tin Oxide. In: Kykyneshi R, Zeng JP, Cann DP, eds. Handbook of Transparent Conductors. 2011:171-191. http://dx.doi.org/10.1007/978-1-4419-1638-96.

[14] Bhawna, Choudhary AK, Gupta A, Kumar S, Kumar P, Singh RP, Kumar V. Synthesis, Antimicrobial Activity, and Photocatalytic Performance of Ce Doped SnO2 Nanoparticles. Front Nanosci. 2020;2:595352. http://dx.doi.org/10.3389/fnano.2020.595352.

[15] Filippatos PP, Kelaidis N, Vasilopoulou M, Davazoglou D, Chroneos A. Defect Processes in Halogen Doped SnO2. Appl Sci. 2021;11(2):1-14. https://doi.org/10.3390/app11020551.

[16] Loan TT, Huong VH. Characterizations of Cr3+-doped SnO2 Powders Via a Hydrolysis Method. VNU J Sci: Math - Phys. 2023;39(4):55-63.

[17] From WH. Electron paramagnetic Resonance of Cr3+ in SnO2. Phys Rev. 1963;131:961-963.

[18] Von Werner HB. Uber die Verfeinerung der Kristallstrukturbestimmung einiger Vertreter des Rutiltyps: TiO2, SnO2, GeO2 und MgF2. Acta Cryst. 1956;9:515-520.

[19] Rudowicz C, Karbowiak M. Disentangling intricate web of interrelated notions at the interface between the physical (crystal field) Hamiltonians and the effective (spin) Hamiltonians. Coord Chem Rev. 2015;287:28-63.

[20] Rudowicz C. Concept of spin Hamiltonian, forms of zero field splitting and electronic Zeeman Hamiltonians and relations between parameters used in EPR. A critical review. Magn Reson Rev. 1987;13:1-89. Erratum, Rudowicz C. Magn Reson Rev. 1988;13:335.

[21] Rudowicz C, Misra SK. Spin-Hamiltonian formalisms in electron magnetic resonance (EMR) and related spectroscopies. Appl Spectrosc Rev. 2001;36(1):11-63.

[22] Rudowicz C. Transformation relations for the conventional Okq and normalised O'kq Stevens operator equivalents with k=1 to 6 and –k ≤ q ≤ k. J Phys C Solid State Phys. 1985;18(7):1415-1430; Erratum: Rudowicz C. J Phys C Solid State Phys. 1985;18(19):3837.

[23] Rudowicz C, Chung CY. The generalization of the extended Stevens operators to higher ranks and spins, and a systematic review of the tables of the tensor operators and their matrix elements. J Phys Condens Matter. 2004;16(32):5825-5847.

[24] Newman DJ, Ng B, eds. Superposition model. In: Newman DJ, Ng B, eds. Crystal Field Handbook. UK: Cambridge University Press; 2000:83-119.

[25] Newman DJ, Ng B. The Superposition model of crystal fields. Rep Prog Phys. 1989;52:699-763.

[26] Rudowicz C. On the derivation of the superposition-model formulae using the transformation relations for the Stevens operators. J Phys C Solid State Phys. 1987;20(35):6033-6037.

[27] Rudowicz C, Gnutek P, Açıkgöz M. Superposition model in electron magnetic resonance spectroscopy – a primer for experimentalists with illustrative applications and literature database. Appl Spectrosc Rev. 2019;54:673-718.

[28] Açıkgöz M. A study of the impurity structure for 3d3 (Cr3+ and Mn4+) ions doped into rutile TiO2 crystal. Spectrochim Acta A Mol Biomol Spectrosc. 2012 Feb;86:417-22. doi: 10.1016/j.saa.2011.10.061. Epub 2011 Nov 7. PMID: 22112572.

[29] Müller KA, Berlinger W, Albers J. Paramagnetic resonance and local position of Cr3+ in ferroelectric BaTiO3. Phys Rev B Condens Matter. 1985 Nov 1;32(9):5837-5844. doi: 10.1103/physrevb.32.5837. PMID: 9937831.

[30] Müller KA, Berlinger W. Superposition model for sixfold-coordinated Cr³⁺ in oxide crystals (EPR study). J. Phys. C: Solid State Phys. 1983; 16(35): 6861-6874.

[31] Yeom TH, Chang YM, Rudowicz C. Cr³⁺ centres in LiNbO₃: Experimental and theoretical investigation of spin Hamiltonian parameters. Solid State Commun. 1993; 87(3): 245-249.

[32] Siegel E, Muller K A. Structure of transition-metal—oxygen-vacancy pair centers. Rev. B 1979; 19(1): 109-120.

[33] Rudowicz C, Bramley R. On standardization of the spin Hamiltonian and the ligand field Hamiltonian for orthorhombic symmetry. Chem. Phys. 1985; 83(10): 5192-5197.

[34] Yeung YY, Newman DJ. Superposition-model analyses for the Cr3+ 4A2 ground state. Phys Rev B Condens Matter. 1986 Aug 15;34(4):2258-2265. doi: 10.1103/physrevb.34.2258. PMID: 9939914.

[35] Yeung YY, Rudowicz C. Ligand field analysis of the 3d^N ions at orthorhombic or higher symmetry sites. Chem. 1992; 16(3): 207-216.

[36] Yeung YY, Rudowicz C. Crystal Field Energy Levels and State Vectors for the 3d^N Ions at Orthorhombic or Higher Symmetry Sites. Comput. Phys. 1993;109(1): 150-152.

[37] Chang Y M, Rudowicz C, Yeung YY. Crystal field analysis of the 3d^N ions at low symmetry sites including the ‘imaginary’ terms. Computers in Physics 1994; 8(5): 583-588.

[38] Wybourne BG. Spectroscopic Properties of Rare Earth. New York, USA: Wiley; 1965.

[39] Figgis BN, Hitchman MA. Ligand Field Theory and its Applications. New York: Wiley; 2000.

[40] Adekeye JID. Optical Absorption Spectra of Chromium in Cassiterite Single Crystals. J Am Sci. 2009;5(4):141-146.

[41] Adachi S. Photoluminescence Spectroscopy and Crystal-Field Parameters of Cr3+ Ion in Red and Deep Red-Emitting Phosphors. ECS J Solid State Sci Tech. 2019;8(12).

[42] Adachi S. Review—Photoluminescence Properties of Cr3+-Activated Oxide Phosphors. ECS J Solid State Sci Tech. 2021;10:026001.

Modeling of Cr3+ doped Cassiterite (SnO2) Single Crystals

Affiliation

要約

数字