Tin–Selenium Compounds at Ambient and High Pressures
Digital Object Identifier (DOI)
SnxSey crystalline compounds consisting of Sn and Se atoms of varying compositions are systematically investigated at pressures from 0 to 100 GPa using the first-principles evolutionary crystal structure search method based on density functional theory. All known experimental phases of SnSe and SnSe2 are found without any prior input. A second-order polymorphic phase transition from SnSe-Pnma phase to SnSe-Cmcm phase is predicted at 2.5 GPa. Initially being semiconducting, this phase becomes metallic at 7.3 GPa. Upon further increase of pressure up to 36.6 GPa, SnSe-Cmcm phase is transformed to CsCl-type SnSe-Pm3̅m phase, which remains stable at even higher pressures. A metallic compound with different stoichiometry, Sn3Se4-I4̅3d, is found to be thermodynamically stable from 18 to 70 GPa. Known semiconductor tin diselenide SnSe2-P3̅m1 phase is found to be thermodynamically stable from ambient pressure up to 18 GPa. Initially being semiconducting, it experiences metallization at pressures above 8 GPa.
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Citation / Publisher Attribution
The Journal of Physical Chemistry C, v. 122, issue 32, p. 18274-18281
Scholar Commons Citation
Nguyen-Cong, Kien; Gonzalez, Joseph M.; Steele, Brad A.; and Oleynik, Ivan I., "Tin–Selenium Compounds at Ambient and High Pressures" (2018). Physics Faculty Publications. 118.