Electronic structure properties of CuZn2InTe4 and AgZn2InTe4 quaternary chalcogenides

Abstract

Quaternary chalcogenides composed of earth-abundant and primarily nontoxic constituents are currently being explored for thermoelectric applications. The representatives of this class, CuZn2InTe4 and AgZn2InTe4, have been synthesized, and here, we present a comparative study of their structure–property relations using first principles simulations. Our calculations show that the lattice structure for both materials is very similar in terms of characteristic atomic distances and lattice structures, which compare well with experimental data. The electronic structure results indicate that both materials are direct gap semiconductors whose electron localization and charge transfer properties reveal polar covalent bonding in the lattice. The calculated phonon structure shows dynamic stability with unique vibrational properties for each material.

Structural diversity of CuZn2InSe4 quaternary chalcogenides: electronic and phonon properties from first principles

“…Recent experiments have shown that CuZn 2 InSe 4 , CuZn 2 InTe 4 , CuCd 2 InTe 4 , CuMn 2 InTe 4 , and AgZn 2 InTe 4 have low thermal conductivity. 11–21 These results are consistent with the low measured thermal conductivity for related systems such as Cu 2 ZnSnS 4 and Cu 2 CdSnSe 4 , which belong to the widely studied class I 2 –II–IV–VI 4 (I = Cu, Ag; II = Cd, Zn, Ca, Co, Fe, V; IV = Si, Sn, Ge; VI = S, Se, Te). 22,23 The close connection between I–II 2 –III–VI 4 and I 2 –II–IV–VI 4 is also evident in the similar structural phases these materials can have.…”

“…The compound CuZn 2 InSe 4 belongs to the I–II 2 –III–VI 4 class of materials, which is similar to I 2 –II–IV–VI 4 quaternary chalcogenides as both types of system are derivatives of the simpler binary II–VI zincblendes. The five structural phases for CuZn 2 InSe 4 can also be found for other representatives of both I–II 2 –III–VI 4 and I 2 –II–IV–VI 4 , 13,45 although the dynamical stability, electronic and vibrational properties, and associated transport behaviors depend on the particular chemical composition. Here applying first-principles simulations we study in depth the ST, KS, PMCA, WKS, and WST CuZn 2 InSe 4 for their structure–property relations.…”

Synthesis, Crystal Structure, and Physical Properties of BaSnS2

“…[5] More recently, the synthesis and physical properties of ternary [6,7] and quaternary [8][9][10][11] chalcogenides have been of intense interest, not only due to an interest in their fundamental properties but also for applied research toward energy-related applications. [12][13][14][15][16] For certain materials, the electrical properties can be modified by a variation in stoichiometry, [17][18][19] while others display transport properties that are atypical of compositions in this class of materials. [20,21] Wide bandgap semiconductor chalcogenides continue to be of interest due to their interest in a broad range of technological applications.…”

CuZn2InTe4 quantum dots-a novel nanostructure employing a green synthesis route

“…42,43 Recently, quaternary chalcogenide systems such as CuZn 2 InTe 4 , CuMn 2 InTe 4 and AgZn 2 InTe 4 , with an electronic direct bandgap around 1 eV, has been reported in the bulk regime with a cubic zinc blende structure. [44][45][46][47] In this study, we report the synthesis and characterization of novel quaternary Cu doped Zn-In-Te QDs with the composition CuZn 2 InTe 4 . The QDs were synthesised via green routes 31,[33][34][35][36] by employing a heterogeneous suspension of Te in octadecene (ODE) and oleylamine (OLA) as the Te green precursor and dodecanethiol (DDT) as the capping ligand.…”