Elastic, Mechanical and Phonon Behavior of Wurtzite Cadmium Sulfide under Pressure

Abstract

Cadmium sulfide is one of the cutting-edge materials of current optoelectronic technology. Although many theoretical works are presented the for pressure-dependent elastic and related properties of the zinc blende crystal structure of cadmium sulfide, there is still some scarcity for the elastic, mechanical, and phonon behavior of the wurtzitic phase of this important material under pressure. In contrast to former theoretical works and methods used in literature, we report for the first time the application of a recent shell model-based interatomic potential via geometry optimization computations. Elastic constants, elastic wave velocities, bulk, Young, and shear moduli, as well as the phonon behavior of wurtzite cadmium sulfide (w-CdS) were investigated from ground state to pressures up to 5 GPa. Calculated results of these elastic parameters for the ground state of w-CdS are approximately the same as in earlier experiments and better than published theoretical data. Our results for w-CdS under pressure are also reasonable with previous calculations, and similar pressure trends were found for the mentioned quantities of w-CdS.

Crystal-Orientation-Related Dynamic Tuning of the Lasing Spectra of CdS Nanobelts by Piezoelectric Polarization

“…The Poisson ratio of the CdS nanobelts is calculated by the formula E / G = 2­(1 + ν), where E is the Young’s modulus, G is the shear modulus, and ν is the Poisson ratio. According to a report by Guler, the Poisson ratio is calculated to be 0.69 at a pressure of approximately 0 GPa . This high Poisson ratio has a considerable impact on the elastic deformation of CdS nanobelt and can be further used to calculate the value of the blue shift in the lasing mode, as plotted in Figure a.…”

Elastic, mechanical, anisotropic, optical and magnetic properties of V2NiSb Heusler alloy

“…As pointed out in Refs. [39][40][41][42][43][44][45], cubic crystals exhibit three discrete elastic stiffness constants symbolized in terms of C 11 , C 12 and C 44 . Among them, C 11 clarifies the elastic response of the longitudinal dimension.…”

Electronic and Band Structure calculation of Wurtzite CdS Using GGA and GGA+U functionals

“…Due to thermal and chemical stability, it is also used in color pigments [10]. CdS crystallizes in three phases; zinc blende (zb), wurtzite (wz) and rock salt (rs) which strongly depend on pressure and temperature [11,12]. Among these phases, wz-CdS is widely applicable for optoelectonic devices.…”