Pressure induced structural transitions in CuSbS2 and CuSbSe2 thermoelectric compounds

Abstract

We have investigated the structural behavior of CuSbS 2 and CuSbSe 2 thermoelectric materials under high pressure conditions up to 80 GPa using angle dispersive x-ray diffraction in a diamond anvil cell (DAC). We have also performed high-pressure Raman spectroscopy measurements up to 15 GPa. We observed a pressure-induced structural transformation from the ambient orthorhombic structure with space group Pnma to a triclinic type structure with space group P1 beginning around 8 GPa in both samples and completing at 13 GPa and 10 GPa in CuSbS 2 and CuSbSe 2 , respectively. High pressure Raman experiments complement the transitions observed by high-pressure x-ray diffraction (HPXRD). The transitions were found to be reversible on releasing the pressure to ambient in the DAC. The bulk modulus and compressibility of these materials are further discussed.

Micro‐Raman spectroscopy of natural members along CuSbS2–CuSbSe2 join

“…The spectrum of chalcostibite CuSbS 2 is shown at Figure in green colour; individual components of the spectrum fit at Figure S4. By comparison with spectra shown by Baker et al, for CuSbS 2 at ambient pressure, we can identify bands at 336, 232, 143, and 102 cm −1 , which are in agreement with this paper. The total number of fitted modes of studied chalcostibite is 19 (Table ), which is still less than the number expected from the site group analysis (24 Raman active modes).…”

“…The ν 2 and ν 4 bending vibrations are probably located as high as 105, 101, and 88 cm −1 . The modes found in the measured Raman spectrum of příbramite are in agreement with the main modes found by Baker et al for synthetic CuSbSe 2 . The spectrum taken in CuSbSe 2 film by Xue et al shows an additional mode at 200 cm −1 , which is probably the ν 3 stretching mode seen at a higher wavenumbers, due to stiffening caused by strain in the film.…”

“…Synthetically prepared ternary chalcogenides with the general formula ABX 2 (A, B are metal atoms, and X is a chalcogen atom) are an attractive subject for research because of their potential applications as possible thermoelectric materials, semiconductors for photovoltaic devices, and infrared detectors . Specifically, Cu‐based ternary chalcogenide compounds with the general formula CuSbX 2 (with X = S, Se, Te) can be regarded as analogues of III‐V and II‐IV semiconductors and find importance for thermoelectric applications and as interesting absorber materials for sustainable, cost‐efficient, low‐toxic, and scalable photovoltaics . Studies have been carried out in recent years on both thin films, nanoparticles, and polycrystalline aggregates of CuSbS 2 and CuSbSe 2 to understand their optical, electric, thermoelectric, and structural properties …”

“…Specifically, Cu‐based ternary chalcogenide compounds with the general formula CuSbX 2 (with X = S, Se, Te) can be regarded as analogues of III‐V and II‐IV semiconductors and find importance for thermoelectric applications and as interesting absorber materials for sustainable, cost‐efficient, low‐toxic, and scalable photovoltaics . Studies have been carried out in recent years on both thin films, nanoparticles, and polycrystalline aggregates of CuSbS 2 and CuSbSe 2 to understand their optical, electric, thermoelectric, and structural properties …”

Two-stage co-evaporated CuSbS2 thin films for solar cells

“…As shown in Fig. 4, the 370 C samples exhibit a strong peak at 335 cm À1 which is assigned to orthorhombic CuSbS 2 [21,22]. Small peaks at 69 cm À1 , 101 cm À1 and 140 cm À1 are first reported for Raman spectrum of CuSbS 2 .…”