First-principles study of the structural, elastic and electronic properties of SbXI (X=S, Se, Te) crystals

Abstract

The structural, elastic, elastic anisotropy and electronic properties of ferroelectric SbSI and paraelectric SbSI, SbSeI and SbTeI crystals were computed using the local density approximation with first-principle calculations, based on density functional theory. The independent elastic constants of SbXI compounds were computed and the results reveal that they are mechanically stable. Some polycrystalline quantities such as bulk modulus, shear modulus, acoustic velocities, Young's modulus, Poisson's ratio, elastic anisotropy and elastic Debye temperatures of these compounds were derived from computed elastic constants. Energy band structures show that these compounds have an indirect band gap. The electronic charge distribution and partial density of states of SbXI compounds indicate that the Sb-X bond is typically covalent with a strong hybridization as well as Sb-I compounds that have strong ionic character. The results obtained were compared with experimentally measured values and other theoretical data.

Nanogenerator for determination of acoustic power in ultrasonic reactors

“…Antimony selenoiodide (SbSeI) is a semiconductor material with a relatively narrow energy band gap and thermoelectric [30] , [31] , ferroelectric [32] , and piezoelectric properties [30] , [33] , [34] , [35] . SbSeI is an excellent candidate for photovoltaic devices [36] , [37] , [38] and hard radiation detectors [39] , [40] .…”

INVESTIGATION OF ELECTRONIC PROPERTIES OF SbSeI UNDER HIGH PRESSURE BY FIRST PRINCIPLES CALCULATIONS

“…SbSel's single crystals were grown using the vapor phase technique and the reverse current -voltage (I -V) characteristics of the system were analyzed in the 273 to 363 K temperature range [10]. The structural, elastic, electronic [14] lattice dynamical and thermodynamic [15] properties of SbSeI investigated in the ambient pressure. Nowak et al (2018), the optical parameters of mats of polymeric, polyacrylonitrite nanofibers containing ferroelectric and semiconducting SbSeI were investigated [16].…”

PHYSICO-CHEMICAL INTERACTION IN THE BiSI–BiTeI SYSTEM

“…These compounds exhibit ferroelectric, thermoelectric, photovoltaic, magnetic, optical etc. properties and are considered a promising material for solar-powered devices [4][5][6][7][8][9][10][11][12]. In recent years, the topological insulator properties and 3D Rashba spin splitting have been observed in these compounds [13][14][15][16][17], that made these alloys even more attractive.…”

“…BiSI melts incongruently by decomposition at 808 K [28] along the quasi binary Bi 2 S 3 -BiI 3 system. This compound has orthorhombic crystal structure with: a = 8519 (5), b = 10177 (8), c = 4172 (6) Å, z = 4 [29].…”