Structural and electronic descriptors for atmospheric instability of Li-thiophosphate using density functional theory
- Structural and electronic descriptors for atmospheric instability of Li-thiophosphate using density functional theory
- 김병국; 이종호; 김형철; 김지수; 전민재; 김성민
- p-Band center; Vacancy segregation energy; Atmospheric instability; Sulfide-based solid electrolyte; All-solid-state battery
- Issue Date
- Solid state ionics
- VOL 346, 115225
- We investigated the structural and electronic descriptors for atmospheric instability of Li-thiophosphates (β-Li¬ 3PS4) using density functional theory. Based on thermodynamic and crystallographic considerations, four stable surfaces such as (111), (101), (001), and (100) were identified in β-Li3PS4 using the equilibrium crystal shape according to Gibbs-Wulff theorem. As such, the p-band center of the S-ion (〖 ∆ E〗 _p) and segregation energy of S vacancy (E_(V_S^(∙ ∙ ),seg)) were utilized as electronic and structural descriptors to evaluate the atmospheric instability of β-Li3PS4. It was determined that the (110) and (111) surfaces led to high surface instability among the four surfaces. Furthermore, it was observed that the p-band center and the segregation energy of S have a linear relationship (i.e., 〖 _p increased as E_(V_S^(∙ ),seg) decreased), which could be used as simple descriptors to evaluate the atmospheric instability of sulfide-based Li-ion conductors.
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