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We report a theoretical study of Sb2S3, Sb2Se3 and Bi2S3 sesquichalcogenidesat hydrostatic pressures up to 60 GPa. We explore the possibility that theR-3m, C2/m, C2/c and Im-3m phases observed in sesquichalcogenides with heaviercations, viz. Bi2Se3, Bi2Te3 and Sb2Te3, could also be formed in the formercompounds as suggested by recent experiments. Our calculations show that theC2/m and C2/c phases are energetically unstable in any of the three compoundsand over the entire range of pressures examined. In contrast, the disorderedbcc-like Im-3m phase is energetically stable at high pressures, but only theSb2Se3 phase does not show dynamical instabilities below 60 GPa. Ourcalculations show that the Pnma structure is the most energetically stableSb2S3 and Bi2S3 phase at ambient pressure whereas, surprisingly, the R-3m phaseof Sb2Se3 is predicted to have the lowest enthalpy energy at 0 GPa, incontradiction to experimental evidence. Our calculations show that both Pnmaand R-3m phases are dynamical and mechanically stable at room pressure. Theseresults suggest that the formation of the R-3m phase in Sb2Se3 could befeasible at close to ambient conditions. To aid its identification, we providea theoretical crystal structure (lattice and atomic parameters) and completeinfrared and Raman spectra for this phase.

Theoretical study of phase transitions in Sb2S3, Bi2S3 and Sb2Se3 under compression