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Semiconducting to Metallic Transition with Outstanding Optoelectronic Properties of C Ssncl3 Perovskite Under Pressure Jakiul Islam* & A

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Semiconducting to Metallic Transition with Outstanding Optoelectronic Properties of C Ssncl3 Perovskite Under Pressure Jakiul Islam* & A www.nature.com/scientificreports OPEN Semiconducting to metallic transition with outstanding optoelectronic properties of ­CsSnCl3 perovskite under pressure Jakiul Islam* & A. K. M. Akther Hossain Inorganic non-toxic metal halide perovskites have taken the dominant place in commercialization of the optoelectronic devices. The frst principles simulation has been executed with the help of density functional theory to investigate the structural, optical, electronic and mechanical properties of non- toxic CsSnCl3 metal halide under various hydrostatic pressures up to 40 GPa. The analysis of optical functions displays that the absorption edge of CsSnCl3 perovskite is shifted remarkably toward the low energy region (red shift) with enhanced pressure. The absorptivity, conductivity and the value of dielectric constant also increases with the applied pressure. The investigation of mechanical properties reveals CsSnCl3 perovskite is mechanically stable as well as highly ductile and the ductility is increased with increasing pressure. The investigation of electronic properties shows semiconducting to metallic transition occurs in ­CsSnCl3 under elevated pressure. The Physics behind all these changes under hydrostatic pressure has been analyzed and explained in details within the available Scientifc theory. In recent years, metal halide perovskite materials of the renowned formula AMX3 (where, A = a cation, M = a metal ion, and X = a halogen anion) have attracted immense attention of the researchers due to their noticeable solar cell potency with extraordinary optoelectronic characteristics including wide range of absorption spectrum, enhanced optical absorption, tunable band gap, extended charge difusion, high charge carrier mobility and low carrier efective masses1,2. Te researchers established the application of these semiconducting materials are also wide in the feld of electronic devices such as LEDs (Light Emitting Diodes), photodetector, and the devices which are extensively used for solar to fuel energy conversion 3–6. Moreover, these metal halide perovskites are cheap and available in a large quantities on the earth. Consequently, these halide perovskite semiconductors would be more suitable and benefcial in solar cells application compared to the Si-based photovoltaic (PV) technology1. However, most of the perovskite halides with excellent properties comprise of lead (Pb) which is harmful for the environment7–9. Due to the environment contamination and world-wide energy crisis, clean and sustainable energy sources have taken great attention. Terefore, a large number of experimental and theoretical works have been performed by replacing Pb with a suitable metal cation in the last few years 10–13. Te study of mechanical 10 properties reported by Roknuzzaman et al. demonstrates that the non-toxic CsSnCl 3 perovskite has ductility 11 entity but the halide perovskite semiconductor shows large band gap value (2.8 eV) . As a result, the CsSnCl3 shows medium optical absorption and not appropriate for remarkable efciency solar cells application. For this purpose, we have reported metal-doped CsSnCl3 to fnd a better Pb-free perovskite semiconductor for high potency solar cell application in previous work14. Te major problem arises due to the generation of an inter- mediate band and consequently direct to indirect band gap transition in most of the best-entitled metal-doped halide perovskites14,15. Because, the indirect band gap may create phonons in the materials that may generate a heating efect to minimize the profciency of the optoelectronic devices 16–22. It was observed that pressure efect on halide perovskites has seized great attention by the researchers in recent years23–28, as it is generally known, efect of pressure has a vital role on the physical and chemical features of materials. Te decrease of lattice volume Department of Physics, Bangladesh University of Engineering and Technology, Dhaka 1000, Bangladesh. *email: [email protected] SCIENTIFIC REPORTS | (2020) 10:14391 | https://doi.org/10.1038/s41598-020-71223-3 1 Vol.:(0123456789) www.nature.com/scientificreports/ 43 Figure 1. Constructed cubic crystal structure of CsSnCl3. Te crystal structure was designed by using VESTA . of metal halides for the bulk phase is shown with enhanced pressure 25,28. In a theoretical study of cesium tin halides, it is exhibited that band gap decreases with decreasing lattice parameter29. Applying hydrostatic pres- sure can reduce the lattice parameter. Te goal of our present work is to apply various hydrostatic pressures on CsSnCl3 metal halide in order to reduce the band gap and consequently it may improve the optical absorption as well as profciency of solar cells and other optoelectronic devices. Recently, external and internal pressure 30 efects on cubic perovskites including CsSnCl3 have been reported in a theoretical work . Shen et al. reported two frst order phase transitions under high pressure up to 6 GPa, by using Raman scattering at room temperature. Tey discovered frst phase transition (II/III) at 0.33 GPa, and another transition (III/IV) at 2.53 GPa 31. A high temperature study by Voloshinovskii et al. reported that the CsSnCl3 crystal has a phase transition at 390 K from the monoclinic to the cubic 32. Tis cubic and monoclinic phase transition is non-uniform throughout the crystal volume and both phases can coexist32. Ying et al. reported recently the tunable optical properties and topological 33 non-trivial phase of CsSnCl 3 along with other inorganic halide perovskites under pressure . Te present study deals with various hydrostatic pressure efects on the structural, electronic, optical and mechanical properties of CsSnCl3 metal halide using density functional theory (DFT) in details for the application in high profciency solar cells and other probable optoelectronic devices. Computational methods Te ab-initio calculations have been carried out using DFT 34,35 based plane wave pseudopotential technique as existed in CASTEP (Cambridge Serial Total Energy Package) module 36,37. GGA (Generalized Gradient Approxi- mation) was inserted in the simplifed form of Perdew-Berke-Ernzerhof (PBE)38 for the evaluation of exchange correlation energy. Te electron ion interaction was treated using ultrasof pseudopotential of Vanderbilt model39. Te optimized crystal structure was ensured employing BFGS (Broyden–Fletcher–Goldfarb–Shanno) technique40. Te plane wave energy cutof was settled at 550 eV with k-points 12 × 12 × 12 for obtaining the optimized structure and the properties calculations. Te Brillouin zone sampling of k-points was executed using Monkhorst–Pack scheme41. Te calculations of elastic constants were executed using fnite strain theory42 as inserted in CASTEP. Te strain amplitude was fxed at 0.003 as the optimum value. A scissor value (1.857 eV) was employed for the optical property calculations in order to compensate the diference between the value of theoretical band gap (0.943 eV) and experimental band gap (2.8 eV) of the CsSnCl 3. Te convergence thresh- olds were fxed as follows: total energy, 5 × 10−6 eV/atom; maximum displacements, 5 × 10−4 Å; maximum force, 0.01 eV/Å; maximum stress, 0.02 GPa. Results and discussion Structural properties.− Te CsSnCl3 semiconductor crystallizes in the cubic perovskite-type structure with 43 space group Pm 3 m (no. 221). Te cubic crystal structure of CsSnCl 3 is drawn by using VESTA , which is depicted in Fig. 1. Te unit cell of the crystal consists of fve atoms with one formula unit. Te Cs atoms take place at corner with 1a Wyckof position, the Sn atom possesses body centered site with 1b Wyckof position, and the Cl atoms take place at face centered with 3c Wyckof position10. Te computed values of lattice parameter and the corresponding unit cell volume in this simulation with available experimental and theoretical results of the cubic CsSnCl3 are listed in Table 1. We have carried out the DFT study under various hydrostatic pressures from 0 to 40 GPa, with a step of 2 GPa up to 10 GPa, and then with a step of 10 GPa up to 40 GPa. Te calculated lattice parameter at 0 GPa in this study exhibits very well consistent with previous theoretical works, bearing accuracy of this DFT work. Te computed lattice parameter is slightly higher than the experimental fndings and this is the general tendency of the GGA study. Te infuence of applied hydrostatic pressure on lattice parameter and cell volume is exhibited in Fig. 2a,b. From Fig. 2, it is observed that the values of lattice parameter and cell volume decrease in a smooth way with the increase of pressure, which implies that the space between atoms is getting reduced. As a result, repulsive infuence between atoms become stronger, which conducts to the hardness of crystal compression under elevated pressure. SCIENTIFIC REPORTS | (2020) 10:14391 | https://doi.org/10.1038/s41598-020-71223-3 2 Vol:.(1234567890) www.nature.com/scientificreports/ a ( ) Pressure (GPa) TisÅ Work Other Works Experimental V ( 3) 0 5.61 5.6110, 5.6044 5.5645, 5.5712 176.56Å 2 5.48 – – 164.57 4 5.38 – – 155.72 6 5.29 – – 148.04 8 5.22 – – 142.24 10 5.16 – – 137.39 20 4.95 – – 121.29 30 4.81 – – 111.28 40 4.70 – – 103.82 Table 1. Te computed and the available experimental and theoretical values of lattice constant a, and the present evaluated unit cell volume V of CsSnCl3 at a diferent pressure. ) 5.8 ) 190 3 Å Å ( a a 180 b V 5.6 ( a 170 V , 5.4 , 160 150 5.2 140 Volume arameter 130 5.0 120 eP 4.8 Cell 110 100 Unit Lattic 4.6 90 010203040 010203040 Pressure (GPa) Pressure (GPa) Figure 2. Variation of lattice constant (a) and unit cell volume (V) of cubic CsSnCl3 perovskite with pressure. Te fgures were drawn by using OriginPro 8.5 (https ://www.Origi nLab.com), taking DFT result from Material studio 7. Optical properties. Te non-toxic CsSnCl3 metal halide shows less optical conductivity and medium opti- 10 cal absorption as reported in literature .
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