The DFT study of thermoelectric properties of CuInS₂: A first principle approach

Abstract

The generalised gradient approximation (GGA) and ultrasoft pseudopotential (US PP) methods to the function of Perdew-Burke-Ernzerhof (PBE) approach are utilised for density functional computation of CuInS2. It enables the prediction of thermoelectric characteristics, including Seebeck coefficient, thermal conductivity, electrical conductivity, magnetic susceptibility, specific heat, power factor and figure of merit by semi-classical Boltzmann approach. At 800 K, the highest magnitude of Seebeck coefficient is estimated as 6.91× 10-5 V·K-1. The maximum figure of merit (zT) is predicted as 1.04 × 10-4 at 800 K. Findings from this study suggest that CuInS2 has prospective to be used in the thermoelectric power generating sector.

CuInS2 Nanospheres and Nanowhiskers Enhancing the Electrochemical Properties of Sodium-Ion-Conducting Gel Polymer Electrolytes

“…47–1372 in terms of the observed interplanar spacing and the corresponding main peaks/planes. According to the XRD results, the CuInS 2 nanospheres and nanowhiskers have a tetragonal unit cell structure with the following lattice parameters: a = b = 5.51 Å, c = 11.32 Å, and α = β = γ = 90°. , The EDAX spectra of nanospheres and nanowhiskers as shown in Figure b,c indicate that the materials are pure and no contaminants are present. The sonochemically synthesized CuInS 2 nanoforms seem to be spherical shaped as shown in Figure d, while the hydrothermally synthesized CuInS 2 shows a whisker-like structure under the scanning electron microscope; Figure e.…”

Directional Electron Transfer in CuInS2/Mo2S3 S-Scheme Heterojunctions for Efficient Photocatalytic Hydrogen Production

“…The optimized structure of CuInS 2 is shown in Figure a. The CuInS 2 crystal structure belongs to the tetragonal space group I- 42 d , whereas the Mo 2 S 3 crystal structure belongs to the monoclinic space group P 21/ m . , Theoretical calculations, as illustrated in Figure b,c, indicate that CuInS 2 is characterized as a direct bandgap semiconductor with an energy gap of 0.999 eV. The CB of CuInS 2 is predominantly composed of Cu p orbitals, whereas its VB is primarily composed of In d orbitals.…”

High performance photodetectors based on In2S3, In2S1.5Se1.5 and In2Se3 nanostructures

“…Layered transition metal dichalcogenides (TMDCs), graphene and black phosphorus have attracted research due to their new and different physical properties, exceptional structure and promising applications. [1][2][3][4][5][6][7][8] In the field of photovoltaic development, the substitute of lethal materials with eco-friendly materials is a crucial requirement. In thin film solar cell production, using CdS as a buffer layer led to the highest efficiency of 21.7%.…”