Structural, Elastic, Mechanical, Electronic and Optical Properties of TlSnX3(X=Cl,Br,I) for Sustainable Energy Applications
Bakar A. Ahmed M. Khairy Y. Shalenov E.O. Seisembayeva M.M. Dzhumagulova K.N.
January 2025Springer
Journal of Inorganic and Organometallic Polymers and Materials
2025#35Issue 1166 - 186 pp.
Cubic halide based perovskite gained the attention of the researchers due to their remarkable optoelectronic contributions. The present work deals with the first principles calculations based on Density Functional Theory for exploring the TlSnX3(X=Cl,Br,I) cubic perovskites. The important physical characteristics are computed within Wien2k using Full Potential Linearized Augmented Plane wave, FP-LAPW method. The structural stability is examined by energy volume optimization. The optimized lattice constant of TlSnCl3, TlSnBr3 and TlSnI3 is 5.58 Å, 5.83 Å and 6.20 Å. The electronic and optical properties are calculated using Generalized Gradient Approximation with Perdew–Burke–Ernzerhof, PBE-GGA, Trans-Blaha modified Becke–Johnson, TB-mBJ and Strongly Constrained and Appropriately Normed, SCAN exchange and correlation functionals. The studied compounds possess direct band gap nature with the band gap of 1.61 eV, 1.08 eV and 0.75 eV with TB-mBJ for TlSnCl3, TlSnBr3 and TlSnI3. The band gap using PBE-GGA(SCAN) potentials for TlSnCl3, TlSnBr3 and TlSnI3 is 0.98 (0.78) eV, 0.67 (0.69) eV and 0.50 (0.48) eV, respectively. The mechanical analysis reveal that these compounds are ductile. The optical characteristics like ε(ω), n(ω), α(ω), R(ω), σ(ω) and L(ω) are calculated by implementing PBE-GGA, TB-mBJ and SCAN XC. High absorption and low reflectivity make these perovskites potential candidates for sustainable energy applications.
DFT , Electronic structures , First Principles Calculations , Perovskites
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Centre of Excellence in Solid State Physics, University of the Punjab, Lahore, 54590, Pakistan
Department of Physics, College of Science, King Khalid University, Abha, 61413, Saudi Arabia
Department of General Physics, Satbayev University, Almaty, 050013, Kazakhstan
Department of Plasma Physics, Nanotechnology and Computer Physics, al-Farabi Kazakh National University, Almaty, 050040, Kazakhstan
Centre of Excellence in Solid State Physics
Department of Physics
Department of General Physics
Department of Plasma Physics
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