Effect of Exchange-Correlation Functional on the Structural, Mechanical, and Optoelectronic Properties of Orthorhombic RbSrBr 3 Perovskite — Oak Academic Publishing
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Effect of Exchange-Correlation Functional on the Structural, Mechanical, and Optoelectronic Properties of Orthorhombic RbSrBr 3 Perovskite
Department of Physics, Jahangirnagar University, Dhaka, Bangladesh
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Department of Physics, Jahangirnagar University, Dhaka, Bangladesh
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Department of Physics, Jahangirnagar University, Dhaka, Bangladesh
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Department of Physics, Jahangirnagar University, Dhaka, Bangladesh
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Department of Physics, Jahangirnagar University, Dhaka, Bangladesh
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Department of Physics, Jahangirnagar University, Dhaka, Bangladesh
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Department of Electrical and Electronics Engineering, Green University of Bangladesh, Purbachal American City, Kanchan, Rupganj, Narayanganj-1461, Dhaka, Bangladesh
1 Department of Physics, Jahangirnagar University, Dhaka, Bangladesh
2 Department of Physics, Jahangirnagar University, Dhaka, Bangladesh
3 Department of Physics, Jahangirnagar University, Dhaka, Bangladesh
4 Department of Physics, Jahangirnagar University, Dhaka, Bangladesh
5 Department of Physics, Jahangirnagar University, Dhaka, Bangladesh
6 Department of Physics, Jahangirnagar University, Dhaka, Bangladesh
7 Department of Electrical and Electronics Engineering, Green University of Bangladesh, Purbachal American City, Kanchan, Rupganj, Narayanganj-1461, Dhaka, Bangladesh
In the present study, the effect of the exchange-correlation functional on the structural, mechanical, and optoelectronic properties of orthorhombic RbSrBr 3 perovskite has been investigated using various functionals in Density Functional Theory (DFT) with the CASTEP code. The optimized lattice parameters are quite similar for all the functionals. The electronic properties have shown that RbSrBr 3 perovskite is a wide direct band gap compound with a band gap energy ranging from 4.296 eV to 4.494 eV for all the functionals. The mechanical parameters like elastic constants, Young’s modulus, Shear modulus, Poisson’s ratio, Pugh’s ratio, and an anisotropic factor reveal that the RbSrBr 3 perovskite has ductile behavior and an anisotropic nature which signifies the mechanical stability of the compound. The Debye temperature might withstand lattice vibration heat. High absorption coefficient (>10 4 cm − 1 ), high optical conductivity, and very low reflectivity have been found in the RbSrBr 3 perovskite for all functions. The computed findings on the RbSrBr 3 perovskite suggested that the presented studied material is potentially applicable for photodetector and optoelectronic devices.
De Angelis, F. (2018) Perovskite Solar Cells in the Public Domain as the Community Gears up for Technical Advances. ACS Energy Letters , 3, 890-891. https://doi.org/10.1021/acsenergylett.8b00403
Stranks, S.D. and Snaith, H.J. (2015) Metal-Halide Perovskites for Photovoltaic and Light-Emitting Devices. Nature Nanotechnology , 10, 391-402. https://doi.org/10.1038/nnano.2015.90
Liang, J., Liu, J. and Jin, Z. (2017) All‐Inorganic Halide Perovskites for Optoelectronics: Progress and Prospects. Solar RRL , 1, Article 1700086. https://doi.org/10.1002/solr.201700086
Ornelas-Cruz, I., Trejo, A., Oviedo-Roa, R., Salazar, F., Carvajal, E., Miranda, A., et al . (2020) DFT-Based Study of the Bulk Tin Mixed-Halide CsSnI 3-x Br x Perovskite. Computational Materials Science , 178, Article 109619. https://doi.org/10.1016/j.commatsci.2020.109619
Stoumpos, C.C., Malliakas, C.D. and Kanatzidis, M.G. (2013) Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties. Inorganic Chemistry , 52, 9019-9038. https://doi.org/10.1021/ic401215x
Weber, D. (1978) CH 3 NH 3 PbX 3 , ein Pb(II)-System Mit Kubischer Perowskitstruktur/CH 3 NH 3 PbX 3 , a Pb(II)-System with Cubic Perovskite Structure. Zeitschrift für Naturforschung B , 33, 1443-1445. https://doi.org/10.1515/znb-1978-1214
Gholipour, S., Ali, A.M., Correa‐Baena, J., Turren‐Cruz, S., Tajabadi, F., Tress, W., et al . (2017) Globularity‐Selected Large Molecules for a New Generation of Multication Perovskites. Advanced Materials , 29, Article 1702005. https://doi.org/10.1002/adma.201702005
Ippili, S., Jella, V., Kim, J., Hong, S. and Yoon, S. (2018) Enhanced Piezoelectric Output Performance via Control of Dielectrics in Fe 2+ -Incorporated MAPBI3 Perovskite Thin Films: Flexible Piezoelectric Generators. Nano Energy , 49, 247-256. https://doi.org/10.1016/j.nanoen.2018.04.031
Fan, Z., Xiao, J., Sun, K., Chen, L., Hu, Y., Ouyang, J., et al . (2015) Ferroelectricity of CH 3 NH 3 PBI 3 Perovskite. The Journal of Physical Chemistry Letters , 6, 1155-1161. https://doi.org/10.1021/acs.jpclett.5b00389
Röhm, H., Leonhard, T., Schulz, A.D., Wagner, S., Hoffmann, M.J. and Colsmann, A. (2019) Ferroelectric Properties of Perovskite Thin Films and Their Implications for Solar Energy Conversion. Advanced Materials , 31, Article 1806661. https://doi.org/10.1002/adma.201806661
Kan, D. and Shimakawa, Y. (2019) Strain Effect on Thermoelectric Properties of SrRuO 3 Epitaxial Thin Films. Applied Physics Letters , 115, Article 022403. https://doi.org/10.1063/1.5097927
Kobayashi, K., Kan, D., Matsumoto, S., Mizumaki, M. and Shimakawa, Y. (2019) Orbital Magnetic Moments in Strained SrRuO 3 Thin Films. Journal of the Physical Society of Japan , 88, Article 084708. https://doi.org/10.7566/jpsj.88.084708
Sandeep, Rai, D.P., Shankar, A., Ghimire, M.P., Khenata, R., Bin Omran, S., et al . (2017) Investigation of the Structural, Electronic and Optical Properties of the Cubic RbMF 3 Perovskites (M=Be, Mg, Ca, Sr and Ba) Using Modified Becke-Johnson Exchange Potential. Materials Chemistry and Physics , 192, 282-290. https://doi.org/10.1016/j.matchemphys.2017.02.005
Hadj Larbi, A., Hiadsi, S., Hadjab, M. and Saeed, M.A. (2018) Optical Study of Cubic, and Orthorhombic Structures of XCaCl 3 (X=K, Rb) Compounds: Comparative Ab Initio Calculations. Optik , 166, 169-176. https://doi.org/10.1016/j.ijleo.2018.03.128
Ghaithan, H.M., Alahmed, Z.A., Qaid, S.M.H., Hezam, M. and Aldwayyan, A.S. (2020) Density Functional Study of Cubic, Tetragonal, and Orthorhombic CsPbBr 3 Perovskite. ACS Omega , 5, 7468-7480. https://doi.org/10.1021/acsomega.0c00197
Babu, K.E., Veeraiah, A., Swamy, D.T. and Veeraiah, V. (2012) First-Principles Study of Electronic Structure and Optical Properties of Cubic Perovskite CsCaF 3 . Chinese Physics Letters , 29, Article 117102. https://doi.org/10.1088/0256-307x/29/11/117102
Li, Z., An, X., Cheng, X., Wang, X., Zhang, H., Peng, L., et al . (2014) First-Principles Study of the Electronic Structure and Optical Properties of Cubic Perovskite NaMgF 3 . Chinese Physics B , 23, Article 037104. https://doi.org/10.1088/1674-1056/23/3/037104
Segall, M.D., Lindan, P.J.D., Probert, M.J., Pickard, C.J., Hasnip, P.J., Clark, S.J., et al . (2002) First-Principles Simulation: Ideas, Illustrations and the CASTEP Code. Journal of Physics: Condensed Matter , 14, 2717-2744. https://doi.org/10.1088/0953-8984/14/11/301
Clark, S.J., Segall, M.D., Pickard, C.J., Hasnip, P.J., Probert, M.I.J., Refson, K., et al . (2005) First Principles Methods Using CASTEP. Zeitschrift für Kristallogr a phie-Crystalline Materials , 220, 567-570. https://doi.org/10.1524/zkri.220.5.567.65075
Maeda, T., Kawabata, A. and Wada, T. (2015) First‐Principles Study on Alkali‐Metal Effect of Li, Na, and K in Cu 2 ZnSnS 4 and Cu 2 ZnSnSe 4 . Physica Status Solidi C, 12, 631-637. https://doi.org/10.1002/pssc.201400345
Kohn, W. and Vashishta, P. (1983) General Density Functional Theory. In: Lundqvist, S. and March, N.H., Eds., Theory of the Inhomogeneous Electron Gas , Springer, 79-147. https://doi.org/10.1007/978-1-4899-0415-7_2
Kohn, W. and Sham, L.J. (1965) Self-Consistent Equations Including Exchange and Correlation Effects. Physical Review , 140, A1133-A1138. https://doi.org/10.1103/physrev.140.a1133
Zhao, W. (2021) A Broyden-Fletcher-Goldfarb-Shanno Algorithm for Reliability-Based Design Optimization. Applied Mathematical Modelling , 92, 447-465. https://doi.org/10.1016/j.apm.2020.11.012
Perdew, J.P., Burke, K. and Ernzerhof, M. (1996) Generalized Gradient Approximation Made Simple. Physical Review Letters , 77, 3865-3868. https://doi.org/10.1103/physrevlett.77.3865
Wu, Z. and Cohen, R.E. (2006) More Accurate Generalized Gradient Approximation for Solids. Physical Review B , 73, Article 235116. https://doi.org/10.1103/physrevb.73.235116
Pedroza, L.S., da Silva, A.J.R. and Capelle, K. (2009) Gradient-Dependent Density Functionals of the Perdew-Burke-Ernzerhof Type for Atoms, Molecules, and Solids. Physical Review B , 79, Article 201106. https://doi.org/10.1103/physrevb.79.201106
Smith, J.M., Jones, S.P. and White, L.D. (1977) Rapid Communication. Gastroe n terology , 72, 193. https://doi.org/10.1016/s0016-5085(77)80340-5
McWeeny, R. (1968) Multi-Configuration SCF Calculations. Symposia of the Far a day Society , 2, 7-14. https://doi.org/10.1039/sf9680200007
He, L., Liu, F., Hautier, G., Oliveira, M.J.T., Marques, M.A.L., Vila, F.D., et al . (2014) Accuracy of Generalized Gradient Approximation Functionals for Density-Functional Perturbation Theory Calculations. Physical Review B , 89, Article 064305. https://doi.org/10.1103/physrevb.89.064305
Monkhorst, H.J. and Pack, J.D. (1976) Special Points for Brillouin-Zone Integrations. Physical Review B , 13, 5188-5192. https://doi.org/10.1103/physrevb.13.5188
Arar, R., Ouahrani, T., Varshney, D., Khenata, R., Murtaza, G., Rached, D., et al . (2015) Structural, Mechanical and Electronic Properties of Sodium Based Fluoroperovskites NaXF 3 (X=Mg, Zn) from First-Principle Calculations. Materials Science in Semiconductor Processing , 33, 127-135. https://doi.org/10.1016/j.mssp.2015.01.040
Born, M. (1940) On the Stability of Crystal Lattices. I. Mathematical Proceedings of the Cambridge Philosophical Society , 36, 160-172. https://doi.org/10.1017/s0305004100017138
Roknuzzaman, M., Ostrikov, K., Wang, H., Du, A. and Tesfamichael, T. (2017) Towards Lead-Free Perovskite Photovoltaics and Optoelectronics by ab - initio Simulations. Scientific Reports , 7, Article No. 14025. https://doi.org/10.1038/s41598-017-13172-y
Angeles, J., (2010), On the Nature of the Cartesian Stiffness Matrix, Ingeniería Mecánica, Tecnologíay Desarrollo , 3, 163-170.
Pettifor, D.G. (1992) Theoretical Predictions of Structure and Related Properties of Intermetallics. Materials Science and Technology , 8, 345-349. https://doi.org/10.1179/mst.1992.8.4.345
Mondal, P., Hossain, K., Khanom, M.S., Hossain, M.K. and Ahmed, F. (2023) First-Principles Calculations to Investigate Structural, Elastic, Thermodynamic, Electronic, and Optical Properties of AgXCL 3 (X=Fe, Co & Mn). Computational Condensed Matter , 37, e00860. https://doi.org/10.1016/j.cocom.2023.e00860
Duan, Y., Hu, W., Sun, Y. and Peng, M. (2014) Structural and Anisotropic Elastic Properties of Zintl M 2 Pb (M=Ca, Sr and Ba) Compounds as a Function of Pressure. Journal of Alloys and Compounds , 614, 334-344. https://doi.org/10.1016/j.jallcom.2014.06.100
Bootchanont, A., Phacheerak, K., Fongkaew, I., Limpijumnong, S. and Sailuam, W. (2021) The Pressure Effect on the Structural, Elastic, and Mechanical Properties of Orthorhombic MgSiN 2 from First-Principles Calculations. Solid State Communic a tions , 336, Article 114318. https://doi.org/10.1016/j.ssc.2021.114318
Voigt, W. (1928) Lehrbuch der kristallphysik. Teubner Verlag.
Reuss, A. (1929) Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle. ZAMM - Journal of Applied Mathematics and Mechanics/Zeitschrift für Angewandte Mathematik und Mechanik , 9, 49-58. https://doi.org/10.1002/zamm.19290090104
Hill, R. (1952) The Elastic Behaviour of a Crystalline Aggregate. Proceedings of the Physical Society. Section A , 65, 349-354. https://doi.org/10.1088/0370-1298/65/5/307
Mehl, M.J., Klein, B.M. and Papaconstantopoulos, D.A. (1994) First-Principles Calculation of Elastic Properties of Metals Vol.1. In: Westbrook, J.H. and Fleischer, R.L., Eds., Intermetallic Compounds-Principles and Practice , John Wiley & Sons, 195-210.
Fried, I. (1973) Influence of Poisson’s Ratio on the Condition of the Finite Element Stiffness Matrix. International Journal of Solids and Structures , 9, 323-329. https://doi.org/10.1016/0020-7683(73)90083-8
Frantsevich, I.N., Voronov, F.F. and Bakuta, S.A. (1982) Elastic Constants and Elastic Moduli of Metals and Nonmetals (In Russian). Izdatel’stvo Naukova Dumka, Kiev, 288.
Pugh, S.F. (1954) XCII. Relations between the Elastic Moduli and the Plastic Properties of Polycrystalline Pure Metals. The London, Edinburgh , and Dublin Phil o sophical Magazine and Journal of Science , 45, 823-843. https://doi.org/10.1080/14786440808520496
Ranganathan, S.I. and Ostoja-Starzewski, M. (2008) Universal Elastic Anisotropy Index. Physical Review Letters , 101, Article 055504. https://doi.org/10.1103/physrevlett.101.055504
Sundareswari, M., Ramasubramanian, S. and Rajagopalan, M. (2010) Elastic and Thermodynamical Properties of A15 Nb 3 X (X=Al, Ga, In, Sn and Sb) Compounds—First Principles DFT Study. Solid State Communications , 150, 2057-2060. https://doi.org/10.1016/j.ssc.2010.08.004
Newnham, R.E. (2005) Properties of Materials: Anisotropy, Symmetry, Structure. Oxford University Press.
Gaillac, R., Pullumbi, P. and Coudert, F. (2016) ELATE: An Open-Source Online Application for Analysis and Visualization of Elastic Tensors. Journal of Physics : Condensed Matter , 28, Article 275201. https://doi.org/10.1088/0953-8984/28/27/275201
Wachter, P., Filzmoser, M. and Rebizant, J. (2001) Electronic and Elastic Properties of the Light Actinide Tellurides. Physica B : Condensed Matter , 293, 199-223. https://doi.org/10.1016/s0921-4526(00)00575-5
Sayetat, F., Fertey, P. and Kessler, M. (1998) An Easy Method for the Determination of Debye Temperature from Thermal Expansion Analyses. Journal of Applied Crystallography , 31, 121-127. https://doi.org/10.1107/s0021889897006936
Laramore, G.E. (1972) Energy Dependence of the Effective Debye Temperature Obtained from Low-Energy-Electron-Diffraction-Intensity Measurements. Physical Review B , 6, 1097-1105. https://doi.org/10.1103/physrevb.6.1097
Anderson, O.L. (1963) A Simplified Method for Calculating the Debye Temperature from Elastic Constants. Journal of Physics and Chemistry of Solids , 24, 909-917. https://doi.org/10.1016/0022-3697(63)90067-2
Fine, M.E., Brown, L.D. and Marcus, H.L. (1984) Elastic Constants versus Melting Temperature in Metals. Scripta Metallurgica , 18, 951-956. https://doi.org/10.1016/0036-9748(84)90267-9
Patel, S.B., Srivastava, A., Sharma, R., Abraham, J.A. and Srivastava, V. (2022) Prediction of Structural, Electronic, Mechanical, Thermal, and Thermoelectric Properties in PbMO 3 (M=Sb, Bi) Perovskite Compounds: A DFT Study. The European Physical Journal Plus , 137, Article No. 380. https://doi.org/10.1140/epjp/s13360-022-02580-3
König, C., Greer, J.C. and Fahy, S. (2021) Effect of Strain and Many-Body Corrections on the Band Inversions and Topology of Bismuth. Physical Review B , 104, Article 035127. https://doi.org/10.1103/physrevb.104.035127
Sharma, R., Dey, A., Ahmed Dar, S. and Srivastava, V. (2021) A DFT Investigation of CsMgX 3 (X=Cl, Br) Halide Perovskites: Electronic, Thermoelectric and Optical Properties. Computational and Theoretical Chemistry , 1204, Article 113415. https://doi.org/10.1016/j.comptc.2021.113415
Driessen, E.F.C. and de Dood, M.J.A. (2009) The Perfect Absorber. Applied Physics Letters , 94, Article 171109. https://doi.org/10.1063/1.3126062
Butt, M.K., Yaseen, M., Ghaffar, A. and Zahid, M. (2020) First Principle Insight into the Structural, Optoelectronic, Half Metallic, and Mechanical Properties of Cubic Perovskite NdInO 3 . Arabian Journal for Science and Engineering , 45, 4967-4974. https://doi.org/10.1007/s13369-020-04576-6
Ahmed, M.T., Islam, S. and Ahmed, F. (2023) A‐Site Cation Replacement of Hydrazinium Lead Iodide Perovskites by Borane Ammonium Ions: A DFT Calculation. ChemistryOpen , 13, e202300207. https://doi.org/10.1002/open.202300207
Levine, Z.H. and Louie, S.G. (1982) New Model Dielectric Function and Exchange-Correlation Potential for Semiconductors and Insulators. Physical Review B , 25, 6310-6316. https://doi.org/10.1103/physrevb.25.6310
Prokopidis, K. and Kalialakis, C. (2014) Physical Interpretation of a Modified Lorentz Dielectric Function for Metals Based on the Lorentz-Dirac Force. Applied Physics B , 117, 25-32. https://doi.org/10.1007/s00340-014-5794-1
Rezaei Niya, S.M. and Hoorfar, M. (2013) Study of Proton Exchange Membrane Fuel Cells Using Electrochemical Impedance Spectroscopy Technique—A Review. Journal of Power Sources , 240, 281-293. https://doi.org/10.1016/j.jpowsour.2013.04.011
Tripathy, S.K. and Kumar, V. (2014) Electronic, Elastic and Optical Properties of ZnGeP 2 Semiconductor under Hydrostatic Pressures. Materials Science and Eng i neering : B , 182, 52-58. https://doi.org/10.1016/j.mseb.2013.11.020
Ephraim Babu, K., Murali, N., Vijaya Babu, K., Taddesse Shibeshi, P. and Veeraiah, V. (2014) Structural, Elastic, Electronic, and Optical Properties of Cubic Perovskite CsCaCl 3 Compound: An ab initio Study. Acta Physica Polonica A , 125, 1179-1185. https://doi.org/10.12693/aphyspola.125.1179