Kim, Ji-Su Jeon, Minjae Kim, Seongmin Lee, Jong-Ho Kim, Byung-Kook Kim, Hyoungchul 2024-01-19T18:02:27Z 2024-01-19T18:02:27Z 2021-09-05 2020-03 0167-2738 https://pubs.kist.re.kr/handle/201004/118897 We investigated the structural and electronic descriptors for atmospheric instability of Li-thiophosphates (beta-Li3PS4) using density functional theory. Based on thermodynamic and crystallographic considerations, four stable surfaces such as (111), (101), (001), and (100) were identified in beta-Li3PS4 using the equilibrium crystal shape according to Gibbs-Wulff theorem. As such, the p-band center of the S-ion (Delta E-p) and segregation energy of S vacancy (E-Vs..,E- (seg)) were utilized as electronic and structural descriptors to evaluate the atmospheric instability of beta-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 (Le., Delta E-p increased as E-Vs..,E- (seg) decreased), which could be used as simple descriptors to evaluate the atmospheric instability of sulfide-based Li-ion conductors. English ELSEVIER TOTAL-ENERGY CALCULATIONS SOLID ELECTROLYTES CHEMICAL-STABILITY SURFACE METALS Structural and electronic descriptors for atmospheric instability of Li-thiophosphate using density functional theory Article 10.1016/j.ssi.2020.115225 1 SOLID STATE IONICS, v.346 SOLID STATE IONICS 346 scie scopus 000517851600024 2-s2.0-85078018951 Chemistry, Physical Physics, Condensed Matter Chemistry Physics Article; Proceedings Paper TOTAL-ENERGY CALCULATIONS SOLID ELECTROLYTES CHEMICAL-STABILITY SURFACE METALS p-Band center Vacancy segregation energy Atmospheric instability Sulfide-based solid electrolyte All-solid-state battery