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129th General Meeting of Korean Chemical Society & Exposition Comprehensive multi-variable Bayesian optimization for a new composition in Na3PS4 Family with superb Na+ conductivity

Submission Date :
2 / 28 / 2022 , 14 : 32 : 11
Abstract Number :
129022827078
Presenting Type:
Poster Presentation
Presenting Area :
Material Chemistry
Authors :
Jungyong Seo, Myoungho Pyo1,*
Department of chemistry, Sunchon National University, Korea
1Department of Advanced Components and Materials Engineering, Suncheon National University, Korea
Assigned Code :
MAT.P-677 Assigend Code Guideline
Presenting Time :
April 14 (THU) 11:00~13:00
Na3PS4 is an archetype in room-temperature (RT) Na+-conducting solid-state electrolytes. Various compositional modifications of this compound via iso/aliovalent substitution are known to have the high ionic conductivity (σion) comparable to liquid electrolytes. In this work, we implement the Bayesian optimization (BO) algorithm to discover a new composition with high σion in a multi-dimensional search space. The systematically designed search space used for our BO implementation consists of compositional variables (A = Ca2+, Y3+, La3+; M1 = P5+, Sb5+; M2 = Si4+, Ge4+, Sn4+; Q = S2-, Se2-, Te2-; X = Cl-, Br-, I- in (Na, A)3±δ(M1, M2, W)(Q, X)4) and processing variables (synthetic temperature and time). Na2.81(W0.22Si0.10Sb0.68)S3.93Br0.07 selected through BO is further refined via logical reasoning, and finally Br-free Na2.88(W0.22Si0.10Sb0.68)S4 is newly discovered. This heavily co-doped Na3SbS4 by Si4+ and W6+ shows high σion of 20.2 and 7.4 mS·cm-1 at RT and -20oC, respectively, which is ascribed to the notably low activation barrier (0.14 eV) in Na3SbS4 families. Low electronic conductivity (2 x 10-10 S·cm-1) and stable Na plating/stripping behaviors are also disclosed, implying that Na2.88(W0.22Si0.10Sb0.68)S4 could be a promising SSE in Na3SbS4 families.