Elastic Constants of Tetragonal Cu₂ZnSnS₄Semiconductor: AB-Initio Calculation

Abstract

In this work, an ab-initio calculation is used to investigate the elastic constants and some other mechanical and thermal parameters of tetragonal Cu2ZnSnS4 (CZTS) quaternary semiconducting bulk material in Kesterite (KS) and Stannite (ST) phases. The Quantum Espresso code within the Ultra Soft pseudo potentials (USPP) and the local density approximation (LDA) approach were used in the calculation. Firstly,, studies are started with the prediction of the elastic stiffness constants Cij and the normal and shear anisotropy factors. Then some other mechanical moduli, especially the isotropic bulk modulus B, the shear modulus G, the Young modulus E, the Poisson’s ratio ν, and the Pugh’s criteria (G/B) are delivered. The analysis of the mechanical stability criteria at equilibrium shows that our elastic stiffness constants Cij of CZTS material obey all the stability conditions. Additionally, some other parameters of the CZTS semiconductor, especially: the Vickers hardness HV , the sound velocity, the Debye temperature θD and the melting temperature Tm were also calculated. The obtained values of the elastic constants Cij and other mechanical and thermal parameters agree well with experimental and other theoretical results of the literature. The Debye temperature θD of the KS phase was found at around 332.7 K, and that of the stannite phase was found equal to 329.1 K, respectively.

Effect of La-concentration (x) on some physical properties of LaxSm1-xS (x = 0, 0.1, 0.25 and 0.35) alloys

“…The hardness has a significant effect on the applications of the functional materials [44]. If the elastic moduli of the aggregate polycrystalline solids are known, it is possible to use them to calculate their hardness and several other paramters [45][46][47][48][49][50]. The Vickers hardness HV and the shear modulus G are related by the empirical formula given as: HV = 0.1475 × G [51,52].…”

Directional dependency of mechanical properties in gallium phosphide semiconducting material

“…If the second-order elastic stiffness constants Cij and the mass density ρ of the crystal areknown, it is possible to predict the acoustic sound velocities and the Debye temperature θD of materials [36,37]. Many researchers have extensively employed ab initio methods to investigate the elastic constants Cij and structural, electronic and piezoelectric properties of materials [38][39][40][41][42][43][44][45][46][47][48][49][50][51][52][53][54]. Bioud [54] has used the elastic constants Cij to calculate the wave velocities andthe Debye temperature of CuX (X = Cl, Br) binary compounds Blackman's [55] proposed a formula which is usually used to predict the θD of a material from its elastic constants Cij.…”

Mechanical and Thermal Behavior of Semiconducting Cadmium Oxide at High-Pressure

“…We can see that the effect of high pressure on the magnitude of ∆θD/θD0 evaluated from this model is the same and agree quite well with those reported in the works of Peng et al [4] using the Plane Wave PseudoPotential (PW-PP) method, and Bhardwaj [32] using the Three-Body Potential (TBP) model, which in turn demonstrates the soundness of the present semi-empirical approach. The melting temperature Tm is correlated with the structural parameters, and it is frequently determined from the elastic constants [37]. We determined the variation of the melting temperature Tm of the CdO compound under compression using the following equation [38]:…”