Lattice dynamics and related properties of A^IB^III and A^IIB^IV compounds, I. Elastic constants

Abstract

The present state of knowledge of the elastic properties of the ternary chalcopyrite compounds and some related materials is reviewed. Results of experimental elastic constant determinations are critically evaluated by comparing with other experimentally available material parameters that directly depend on the elastic constants. Possible reasons for existing discrepancies and obvious inconsistencies in the experimental data are discussed. The results of theoretical calculations of the elastic constants of these compounds based on different theoretical models and approaches are compared with experimental data and are assessed concerning achievable accuracy and reliability.

Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

“…Both the range of elastic constants and slight decrement of C 44 constant under pressure mimic the DFT findings of Tan et al [7]. However, our results for the ground state parameters of WZ ZnS are obviously better than those of Tan et al [7] as well as Wright and Gale [11], and are much closer to the experimental results of Neumann et al [29]. Table 2 gives a numerical comparison of present results for the elastic constants and other calculated quantities of WZ ZnS with some previously published experimental and theoretical data.…”

Ab initiovolume-dependent elastic and lattice dynamical properties of chalcopyriteCuGaSe2

“…Although the pressure dependence of elastic constants of CuGaSe 2 is not available experimentally, elastic constants of a similar compound CdGaAs 2 show similar properties at low pressures. 5 Comparing the pressure behavior of elastic constants of CuGaSe 2 with those of its binary electronic analog ZnSe, we find a similar trend. Our calculated P = 0 pressure derivatives dC 11 / dp = 3.74, dC 33 / dp = 4.00, dC 12 / dp = 4.00, dC 13 / dp = 3.58, dC 44 / dp = 0.21, and dC 66 / dp = 0.32 are comparable to the similar experimental values of dC 11 / dp = 4.77, dC 12 / dp = 4.44, and dC 44 / dp = 0.43 for ZnSe.…”

“…Volume compressibility, which is defined as =2 a + c , is equal to 12.1 TPa −1 , which is similar to that reported for other chalcopyrite compounds. 5 The volume dependence of a and c and the bulk modulus are displayed in Fig. 2.…”

“…Elastic constants of most of the chalcopyrite family of semiconductors have not been determined experimentally because of various difficulties in growing single crystals of these compounds. 5 The availability of reliable elastic constant data is an essential prerequisite for any calculation or analysis of the influence of pressure, stress, and strain on the properties of crystals and thin epitaxial layers.…”

Development and characterization of chalcopyrite based thin film solar cells for photovoltaic technology applications

“…By using the results of the PR-spectra shown in Figure 6. 25 variation rate of the spin orbit interaction is 26x10 eV/K; it is increased at lower temperatures, as shown in The p-orbital contribution in CuInSe 2 can be obtained via Eq.(6.6). Using Δ p (In)=0.27 [6.44] and Δ p (Se)=0.29 [6.45], the Δ p splitting is found to be 0.41eV.…”