Physical Properties of CsSnM<sub>3</sub>(M = Cl, Br, I): A First Principle Study

Hayatullah,; Murtaza, G.; Muhammad, Saleh; Naeem, Samia; Khalid, Muhammad; Manzar, A.

doi:10.12693/aphyspola.124.102

Cited by 85 publications

(39 citation statements)

References 33 publications

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“…Therefore, pressured-induced CsSnCl 3 metal halide exhibits higher static value of dielectric constant as band gap is decreased (see electronic properties segment) with pressure. The imaginary part of the dielectric function is associated directly with the material band structure and explains its absorption nature 13 . The peaks of the imaginary part of dielectric functions are increased in a prominent way with pressure and shift to the low energy region, which justifies the result of absorption spectra as illustrated in Fig.…”

Section: Resultsmentioning

confidence: 99%

“…Due to the environment contamination and world-wide energy crisis, clean and sustainable energy sources have taken great attention. Therefore, 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 . The study of mechanical properties reported by Roknuzzaman et al 10 demonstrates that the non-toxic CsSnCl 3 perovskite has ductility entity but the halide perovskite semiconductor shows large band gap value (2.8 eV) 11 .…”

Section: Introductionmentioning

confidence: 99%

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Semiconducting to metallic transition with outstanding optoelectronic properties of CsSnCl3 perovskite under pressure

Islam

Hossain

2020

Sci Rep

116

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inorganic non-toxic metal halide perovskites have taken the dominant place in commercialization of the optoelectronic devices. The first principles simulation has been executed with the help of density functional theory to investigate the structural, optical, electronic and mechanical properties of nontoxic csSncl 3 metal halide under various hydrostatic pressures up to 40 GPa. The analysis of optical functions displays that the absorption edge of CsSnCl 3 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 csSncl 3 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 csSncl 3 under elevated pressure. The Physics behind all these changes under hydrostatic pressure has been analyzed and explained in details within the available Scientific theory. In recent years, metal halide perovskite materials of the renowned formula AMX 3 (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 diffusion, high charge carrier mobility and low carrier effective masses 1,2. The researchers established the application of these semiconducting materials are also wide in the field 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 beneficial in solar cells application compared to the Si-based photovoltaic (PV) technology 1. However, most of the perovskite halides with excellent properties comprise of lead (Pb) which is harmful for the environment 7-9. Due to the environment contamination and worldwide energy crisis, clean and sustainable energy sources have taken great attention. Therefore, 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. The study of mechanical properties reported by Roknuzzaman et al. 10 demonstrates that the non-toxic CsSnCl 3 perovskite has ductility entity but the halide perovskite semiconductor shows large band gap value (2.8 eV) 11. As a result, the CsSnCl 3 shows medium optical absorption and not appropriate for remarkable efficiency solar cells application. For this purpose, we have reported metal-doped CsSnCl 3 to find a better Pb-free perovskite semiconductor for high potency solar cell application in previous ...

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Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Semiconducting to metallic transition with outstanding optoelectronic properties of CsSnCl3 perovskite under pressure

Islam

Hossain

2020

Sci Rep

116

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“…In addition, its high hole mobility, due to the small hole effective mass, make it an excellent solid-state replacement for the electrolyte in dye-sensitized solar cells [15]. The cubic phase of CsSnI 3 also has interesting structural and optical properties, with high absorption coefficients at infrared, visible, and ultraviolet wavelengths, making it useful for optical and optoelectronic applications working within this range of the electromagnetic spectrum [16]. By exploring the Cs position offsets and lattice expansion [2], it has been predicted that the Bα structure is never an energy minimum, and can be deformed to the Bβ state without any energy barriers [2].…”

Section: Introductionmentioning

confidence: 99%

Phase stability and transformations in the halide perovskiteCsSnI3

et al. 2015

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We employ the quasiharmonic approximation to study the temperature-dependent lattice dynamics of the four different phases of cesium tin iodide (CsSnI 3 ). Within this framework, we obtain the temperature dependence of a number of structural properties, including the cell volume, bulk modulus, and Grüneisen parameter. The Gibbs free energy of each phase is compared against the temperature-dependent Helmholtz energy obtained from the equilibrium structure within the harmonic approximation. We find that the black tetragonal perovskite phase is not dynamically stable up to at least 500 K, with the phonon dispersion displaying negative optic modes, which pass through all of the high-symmetry wave vectors in the Brillouin zone. The main contributions to the negative modes are found to be motions of the Cs atom inside the perovskite cage. The black cubic perovskite structure shows a zone-boundary instability, indicated by soft modes at the special q points M and R. These modes are present in calculations at the equilibrium (0 K) lattice constant, while at finite temperature additional negative modes develop at the zone center, indicating a ferroelectric instability. The yellow crystal, composed of one-dimensional (SnI 6 ) n double chains, has the same heat of formation as the orthorhombic perovskite phase at 0 K, but becomes less energetically favorable at higher temperatures, due to its higher free energy.

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“…With the increasing ionic size of the anions from Cl to Br to I, an increase in the lattice constant has been observed 45. However, upon proceeding down the group from Cl to I, a shift to longer wavelengths is observed in the electronic absorption spectra for Pb halide perovskite.…”

Section: Organic‐inorganic Hybrid Perovskite Materialsmentioning

confidence: 99%

Recent Progress of Innovative Perovskite Hybrid Solar Cells

Heo

Song

Patil

et al. 2015

Israel Journal of Chemistry

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Recently, innovative perovskite hybrid solar cells have attracted great interest in solar cell research fields, such as dye‐sensitized solar cells, organic photovoltaics, thin‐film solar cells, and silicon solar cells, because their device efficiencies are gradually approaching those of crystalline Si solar cells, and they can be fabricated by cheap low‐temperature solution processes. Here, we review the recent progress of innovative perovskite hybrid solar cells. The introduction includes the general concerns about solar cells and why we need innovative solar cells. The second part explains the structure and the material properties of hybrid perovskite materials. We focus on why the hybrid perovskite materials can exhibit excellent solar cell properties, such as high open‐circuit voltage. The third part introduces recent progress in innovative perovskite hybrid solar cells, in terms of device architecture and deposition methods for dense perovskite thin films with full surface coverage. The device architecture is important in attaining high power conversion efficiency; the device operating mechanism is dependent on the device structure; and the pinhole‐free dense perovskite thin films with full surface coverage are crucial for achieving high efficiency. Finally, we summarize the recent progress in perovskite hybrid solar cells, and the issues to be solved, in the summary and outlook section.

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Physical Properties of CsSnM₃(M = Cl, Br, I): A First Principle Study

Cited by 85 publications

References 33 publications

Semiconducting to metallic transition with outstanding optoelectronic properties of CsSnCl3 perovskite under pressure

Semiconducting to metallic transition with outstanding optoelectronic properties of CsSnCl3 perovskite under pressure

Phase stability and transformations in the halide perovskiteCsSnI3

Recent Progress of Innovative Perovskite Hybrid Solar Cells

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Physical Properties of CsSnM3(M = Cl, Br, I): A First Principle Study

Cited by 85 publications

References 33 publications

Semiconducting to metallic transition with outstanding optoelectronic properties of CsSnCl3 perovskite under pressure

Semiconducting to metallic transition with outstanding optoelectronic properties of CsSnCl3 perovskite under pressure

Phase stability and transformations in the halide perovskiteCsSnI3

Recent Progress of Innovative Perovskite Hybrid Solar Cells

Contact Info

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Physical Properties of CsSnM₃(M = Cl, Br, I): A First Principle Study