Thermoelectric Properties of Sb-S System Compounds from DFT Calculations

Abstract

By combining density functional theory, quantum theory of atoms in molecules and transport properties calculations, we evaluated the thermoelectric properties of Sb-S system compounds and shed light on their relationships with electronic structures. The results show that, for Sb2S3, the large density of states (DOS) variation induces a large Seebeck coefficient. Taking into account the long-range weak bonds distribution, Sb2S3 should exhibit low lattice thermal conductivity. Therefore, Sb2S3 is promising for thermoelectric applications. The insertion of Be atoms into the Sb2S3 interstitial sites demonstrates the electrical properties and Seebeck coefficient anisotropy and sheds light on the understanding of the role of quasi-one-dimensional structure in the electron transport. The large interstitial sites existing in SbS2 are at the origin of phonons anharmonicity which counteracts the thermal transport. The introduction of Zn and Ga atoms into these interstitial sites could result in an enhancement of all the thermoelectric properties.

Effect of vacuum annealing on the properties of one step thermally evaporated Sb2S3thin films for photovoltaic applications

“…10 to (αhν) 2 = 0. The values of the band gap energy are given in Table 5, and they correspond to the range of experimentally reported values [5]. As is seen, Eg decreased from 2.12 to 1.7 eV by increasing the annealing temperature.…”

“…One of the most widely used semiconductors in optoelectronic fields such as solar cells [1], photonic devices [2] is the antimony trisulfide Sb2S3, also called Stibnite in reference to its mineral form [3], because of its interesting physical properties and its single stable phase [4]. The Sb2S3 is a semiconductor belonging to the binary V-VI metal chalcogenides that exhibits a complex orthorhombic lattice structure based on infinite (Sb4S6)n chains (ribbons) along the [001] direction that belongs to the Pbnm space group [5] and a direct narrow bandgap energy of about 1.7-1.8 eV [6]. Numerous deposition methods, physical and chemical techniques, such as sputtering [7], thermal evaporation [8] as well as chemical bath deposition (CBD) [9], spin-coating [10] and spray pyrolysis [11], have been reported, respectively, for the Sb2S3 thin films synthesis.…”

Roadmap for phase change materials in photonics and beyond

“…Due to exceptional properties such as distinct spectral fingerprints, increased available bandwidth, nonionizing nature, and greater penetration depth, THz radiation offers significant potential for applications in biomedical examinations, sensing, communications, and security inspections. 99 , 100 , 101 , 102 The advancement of THz devices capable of manipulating THz wavefronts is crucial for facilitating these applications. In recent years, reconfigurable photonic devices utilizing PCMs for THz radiation have gained increasing attention, particularly non-volatile reconfigurable metasurface devices based on Ge 2 Sb 2 Te 5 (GST) which is among the most widely used PCMs.…”

Phase transition mechanism and bandgap engineering of Sb2S3 at gigapascal pressures

“…Sb 2 S 3 is also regarded as a promising thermoelectric material 18 . Sb 2 S 3 features a large Seebeck coefficient and relatively low lattice thermal conductivity due to varied activity of Sb electron lone pairs and soft Sb–S bonds 18 , 19 .…”

“…Sb 2 S 3 is also regarded as a promising thermoelectric material 18 . Sb 2 S 3 features a large Seebeck coefficient and relatively low lattice thermal conductivity due to varied activity of Sb electron lone pairs and soft Sb–S bonds 18 , 19 . However, on the basis of the intrinsic correlation between the Seebeck coefficient S and the electrical conductivity σ , the large band gap of pure Sb 2 S 3 (1.73 eV) makes it difficult to achieve a significant increase in the power factor 20 .…”