Strong Elastic Anisotropy of Low-Dimensional Ternary Compounds: InXTe3 (X = Si, Ge)

Abstract

The stability, anisotropic elastic behavior and electronic properties of trigonal In 2 Si 2 Te 6 , InSiTe 3 , In 2 Ge 2 Te 6 , and InGeTe 3 compounds have been studied by first-principles calculations. The exchange-correlation energy of electrons has been treated using the Perdew-Burke-Ernzerhof parametrization. The calculated formation energies and elastic constants show that all the compounds are both thermodynamically and mechanically stable. Mechanical properties such as the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, B/G ratio, Debye temperature, and sound velocity are discussed in detail. We have analyzed their anisotropic indexes and elastic anisotropies by three-dimensional surface constructions. The present results indicate that the compounds are elastically strongly anisotropic. These materials are found to be semiconductor in nature with indirect band gaps by the analysis of their electronic structures. It can be expected that all the compounds have low thermal conductivity.

Structural, electronic and optical properties of monolayer InGeX3 (X = S, Se, Te) by first-principles calculations

“…Similar to InGeS 3 , the optimized structure models and geometrical parameters of InGeSe 3 and InGeTe 3 are displayed in figure S1 and table 1, respectively. The lattice data of InGeTe 3 could agree well with the reported work [20,27]. The lattice constants and bond lengths of InGeX 3 (X = S, Se, Te) increase with the increment of atomic mass from S to Te atom.…”

“…As illustrated in figure 4, the TDOS and PDOS for monolayer InGeX 3 (X = S, Se, Te) around the computational energy reference are plotted within the energy interval from −5 to 5 eV. No matter valence band (VB) and conduction band (CB) regions, S 3p, Se 4p or Te 5p give the main contribution [27]. Meanwhile, there are two prominent resonant peaks within the CB regions, which implies the strong orbital interactions between (X = S, Se, Te) and In atoms through p-s hybridizations.…”

A Submicrosecond-Response Ultraviolet–Visible–Near-Infrared Broadband Photodetector Based on 2D Tellurosilicate InSiTe3

“…After that, thermoelectric properties of InSiTe 3 have been observed . Recently, dynamical stability and the electronic band structure of single-layered InSiTe 3 have been investigated theoretically. , Despite several pioneering works having predicted the promising applications of layered InSiTe 3 in electronic and optoelectronics, the intrinsic properties have not yet been experimentally characterized and deep understanding on InSiTe 3 is still limited.…”

Low thermal conductivity in a new mixed metal telluride Mn1.8(1)In0.8(1)Si2Te6

“…Among the tetrels, Si and Ge prefer to form tetrahedra with chalcogens, and they also exhibit homoatomic bonding in some chalcogenide structures. Examples include Sb 2 Si 2 Te 6 , 21 Sb 2 Ge 2 Te 6 , 21 Bi 2 Si 2 Te 6 , 22 and T 2 Si 2 Te 6 (T = Cr and In) 23,24 structures. These structures have Tt 2 Te 6 (Tt = Si/Ge) layers with Tt 3+ species due to the Tt-Tt bonding and show low thermal conductivity and low bandgap values, making them promising candidates for TE applications.…”