Structural properties of silver iodide and copper iodide

Baghmar, Deoshree; Gupta, Dinesh C.; Singh, Surendra

doi:10.2478/s11534-008-0085-2

Cited by 5 publications

(1 citation statement)

References 36 publications

(46 reference statements)

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“…When copper salts interact with iodide ions in aqueous solutions, it results in the formation of bulk copper iodide [5]. This compound exists as a crystalline solid and can adopt different crystal structures, including zincblend-CuI, wurtzite-CuI, and cubic-CuI [6][7][8][9][10]. Bulk copper iodide has a high ionic conductivity, which is one of its most remarkable properties and makes it a possible candidate for use as an electrolyte in batteries and other electrochemical devices [11].…”

Section: Introductionmentioning

confidence: 99%

Ultra-thin double-layered hexagonal CuI: strain tunable properties and robust semiconducting behavior

Demirok,

Sahin,

Yagmurcukardes

2024

J. Phys.: Condens. Matter

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In this study, the freestanding form of ultra-thin CuI crystals, which have recently been synthe-sized experimentally, and their strain-dependent properties are investigated by means of densityfunctional theory calculations. Structural optimizations show that single-layer CuI crystallizes in adouble-layered hexagonal crystal (DLHC) structure. While phonon calculations predict that single-layer CuI crystals are dynamically stable, subsequent vibrational spectrum analyzes reveal that thisstructure has four unique Raman-active modes, allowing it to be easily distinguished from similarultra-thin two-dimensional materials. Electronically, single-layer CuI is found to be a semiconductorwith a direct band gap of 3.24 eV which is larger than that of its wurtzite and zincblende phases.Furthermore, it is found that in both armchair (AC) and zigzag (ZZ) orientations the elastic insta-bilities occur over the strain strength of 19% indicating the soft nature of CuI layer. In addition, thestress-strain curve along the armchair direction reveal that single-layer CuI undergoes a structuralphase transition between the 4% and 5% tensile uniaxial strains as indicated by a sudden drop ofthe stress in the lattice. Moreover, the phonon band dispersions show that the phononic instabilityoccurs at much smaller strain along the ZZ direction than that of along the AC direction. Further-more, the external strain direction can be deduced from the predicted Raman spectra through thesplitting rates of the doubly degenerate in-plane vibrations. The mobility of the hole carriers displayhighly anisotropic characteristic as the applied strain reaches 5% along the AC direction. Due toits anomalous strain-dependent electronic features and elastically soft nature, single-layer of CuI isa potential candidate for future electro-mechanical applications.

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