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Pressure induced semiconductor to metal phase transition in cubic CsSnBr3 perovskite

انتقال أشباه الموصلات المستحثة بالضغط إلى الطور المعدني في بيروفسكايت CsSnBr3 المكعب
Authors: Md. Sajib Hossain; Md. Majibul Haque Babu; Tusar Saha; Md. Sazzad Hossain; Jiban Podder; Md. Shohel Rana; A. Barik; +1 Authors

Pressure induced semiconductor to metal phase transition in cubic CsSnBr3 perovskite

Abstract

Phase transitions in metal halide perovskites triggered by external provocations produce significantly different material properties, providing a prodigious opportunity for comprehensive applications. In the present study, the first principles calculation has been performed with the help of density functional theory using the Cambridge Serial Total Energy Package code to investigate the physical properties of lead-free CsSnBr3 metal halides under various hydrostatic pressures. The effect of pressure is determined in the range of 0–28 GPa by the generalized gradient approximation and Becke, three-parameter, Lee–Yang–Parr functions. Subsequently, a significant change is observed in the lattice constant and volume with increasing pressure. The electronic band structure shows a semiconductor to metal phase transition under elevated pressure. The investigation of optical functions shows that the absorption edge of the CsSnBr3 perovskite is shifted remarkably toward the low energy region (red shift) with improved pressure up to 16 GPa. In addition, the absorptivity and dielectric constant also upsurge with the applied hydrostatic pressure. Finally, the mechanical properties reveal the fact that the CsSnBr3 perovskite is mechanically stable and highly ductile; the ductility is increased with increasing pressure. This type of semiconductor to metal phase transition may inspire a wide range of potential applications.

Keywords

Computational chemistry, Dielectric, QC1-999, Perovskite Solar Cell Technology, Materials Science, Negative Thermal Expansion in Materials, Organic chemistry, FOS: Physical sciences, Phase (matter), Electronic band structure, Engineering, Band gap, Lattice constant, FOS: Electrical engineering, electronic engineering, information engineering, Materials Chemistry, Electrical and Electronic Engineering, Optoelectronics, Halide, Hydrostatic pressure, Perovskite (structure), Phase transition, Condensed Matter - Materials Science, Crystallography, Absorption edge, Physics, Solid Acids in Protonic Conduction and Ferroelectricity, Materials Science (cond-mat.mtrl-sci), Optics, Semiconductor, Condensed matter physics, Materials science, Direct and indirect band gaps, Chemistry, Physical Sciences, Density functional theory, Thermodynamics, Phase Transitions, Diffraction, Inorganic chemistry

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
67
Top 1%
Top 10%
Top 1%
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