Choi, Heechae Ji, Seulgi Cho, Haneol Kim, Chansoo Kim, Patrick Joohyun Park, Hyunjung Choi, Junghyun 2024-01-19T09:33:04Z 2024-01-19T09:33:04Z 2023-06-01 2023-05 2046-2069 https://pubs.kist.re.kr/handle/201004/113759 Engineering of solid electrolytes of Li-ion batteries is carried out for achieving high levels of ionic conductivity and preserving low levels of electrical conductivity. Doping metallic elements into solid electrolyte materials composed of Li, P, and O is quite challenging due to instances of possible decomposition and secondary phase formation. To accelerate the development of high-performance solid electrolytes, predictions of thermodynamic phase stabilities and conductivities are necessary, as they would avoid the need to carry out exhaustive trial-and-error experiments. In this study, we demonstrated theoretical approach to increase the ionic conductivity of amorphous solid electrolyte by doping: cell volume-ionic conductivity relation. Using density functional theory (DFT) calculations, we examined the validity of the hypothetical principle in predicting improvements in stability and ionic conductivity with 6 candidate doping elements (Si, Ti, Sn, Zr, Ce, Ge) in a quaternary Li-P-O-N solid electrolyte system (LiPON) both in crystalline and amorphous phases. The doping of Si into LiPON (Si-LiPON) was indicated to stabilize the system and enhance ionic conductivity based on our calculated doping formation energy and cell volume change. The proposed doping strategies provide crucial guidelines for the development of solid-state electrolytes with enhanced electrochemical performances. English Royal Society of Chemistry Considering cell volume in dopant screening for improving Li-ion mobility in an amorphous LiPON solid-state electrolyte: an ab initio study Article 10.1039/d3ra00557g 1 RSC Advances, v.13, no.21, pp.14379 - 14383 RSC Advances 13 21 14379 14383 Y scie scopus 000984943400001 2-s2.0-85159219590 Chemistry, Multidisciplinary Chemistry Article GENERALIZED GRADIENT APPROXIMATION CONDUCTIVITY