Theoretical Study of Pressure-Induced Phase Transitions in Sb2S3, Bi2S3, and Sb2Se3
نویسندگان
چکیده
We report an ab initio study of Sb2S3, Sb2Se3, and Bi2S3 sesquichalcogenides at hydrostatic pressures up to 60 GPa. explore the possibility that C2/m, C2/c, disordered Im-3m, I4/mmm phases observed in with heavier cations, viz. Bi2Se3, Bi2Te3, Sb2Te3, could also be formed Bi2S3, as suggested from recent experiments. Our calculations show C2/c phase is not energetically favorable any three compounds, The C2/m system unfavorable for Sb2S3 Bi2S3; however, it respect Pnma Sb2Se3 above 10 Finally, body-centered cubic-type Im-3m structures are competitive energy more stable than beyond 30 dynamical stabilities Pnma, structural high discussed compounds.
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ژورنال
عنوان ژورنال: Crystals
سال: 2023
ISSN: ['2073-4352']
DOI: https://doi.org/10.3390/cryst13030498