Mechanical stability parameters of chalcogenides and pnictides based optoelectronic materials

Abstract

A study of experimental data reveals that the bulk modulus of chalcogenides and pnictides based chalcopyrites (AIIBIVC2 V and AI BIIIC2 VI) can be explained by a simple scaling rule that rely only on the crystal ionicity, ionic charge product, and the melting temperature. PVV theory of crystal ionicity, temperature dependence of elasticity and product of ionic charge theory are taken into account for the study. Based on this result, a simple microhardnessbulk modulus relation is applied to evaluate the microhardness of the complex compounds; which correspond well with the experimental data and other published results. The proposed findings support in the modeling of emerging semiconductor materials and even understanding of their mechanical properties for optoelectronics, photovoltaic, electromagnetic (EM) screening, and spintronic applications. PACS: 62.20.-x; 62.20.Qp

Ab-Initio Investigation into the Physical Characteristics of CuInSe2 and CuInTe2 Compounds

“…Yousra Megdoud, et al [12] f Ref [13] g Ref [14] Notably, our findings obtained with the WC-GGA approximation closely align with experimental data and exhibit a higher degree of agreement compared to previous theoretical calculations. This concordance underscores the reliability of our theoretical results and instills confidence in the subsequent property calculations, given that these structural parameters serve as a foundational component of each subsequent computation.…”

“…Furthermore, hybrid functionals like B3PW91 [27] partially rectify the selfinteraction error by introducing nonlocal Hartree-Fock (HF) exchange. It is worth noting that a consistent reduction in the bandgap is observed as the transition is made from CuInSe 2 to CuInTe 2 , a trend that aligns with experimental observations [12][13][14][15][16]. This trend in bandgap reduction can be comprehended in light of our earlier analysis of structural characteristics.…”

“…As a representative illustration, Figure 3 showcases the computed band structures for CuInSe 2 and CuInTe 2 . 2, enabling a comprehensive comparison with preceding theoretical and experimental outcomes [12][13][14][15][16]. Crucially, the electronic band structures derived from the mBJ scheme bear qualitative resemblance to those obtained via the WC-GGA approximation.…”

“…This allowed us to derive bulk modulus (B) and the equilibrium lattice constants (a and c). The calculated for the investigated compounds are presented in Table 1, alongside theoretical and other experimental results [12][13][14][15][16].…”

“…R.C. Gupta et al [12] delved into the mechanical stability parameters characterizing chalcopyrites and pnictides, with a particular emphasis on their relevance to optoelectronic materials. In a separate endeavor, Hao Yu et al [13] embarked on an integrated exploration, combining experimental methodologies with first-principles investigations, thereby unraveling the intricacies of lattice dynamics within thermoelectric CuInTe2.…”