近年來，為解決鋰離子電池相關安全問題的需求而推動了全固態電池的發展。以硫化物固態電解質組成的全固態電池，因具有高能量密度及高安全性的特性。被視為極具發展性的鋰離子電池之一。在各種固態電解質中，又以Li6PS5Cl具有高離子導電度和易於加工而脫穎而出。然而LPSC的重大問題為與鋰陽極接觸的分解反應，進而導致界面接觸不良、電容量損失和介面電阻增加等問題。為了解決LPSC因分解成導離度較低的產物而造成的界面問題，添加緩衝層已被證明是最有效的解決方法之一。因此，本研究將MgF2和MgS做為緩衝層，預先和鋰陽極反應生成固態電解質界面 (SEI)，並利用密度泛函理論 (DFT)、分子動力學模擬 (AIMD) 和CI-NEB方法來探索其生成與鋰離子傳輸性質。
藉由AIMD模擬確定了鋰離子在不同系統(LiF、Li2S、LPSC塊材)內的可能擴散路徑。結果顯示LPSC內部的inter-cage擴散路徑會顯著影響整體鋰離子擴散性質。其計算出的離子導電度為1.395 mS cm-1，與實驗測得的1.33 mS cm-1極度吻合。在探討緩衝層的界面反應時，生成的SEI產物和鋰鎂合金以RDF和電荷分析進行驗證。此外，也計算了人工固態電解質界面(ASEI)與LPSC界面中的鋰離子傳輸特性，包含擴散能障、擴散係數和導離度。值得注意的是，計算結果顯示ASEI的inter-layer擴散是速率決定步驟。Li2S和LiF薄膜的鋰離子擴散能障分別為0.25 eV和0.6 eV，其導離度分別為0.02 mS cm-1與3.4 × 10-8 mS cm-1，凸顯材料選擇對於優化界面特性的重要性。總結來說，本研究探討了硫化鎂緩衝層結合第一原理計算並評估ASEI之界面穩定性。此發現對於塊材和界面中的鋰離子導離度的速率限制步驟提供了重要的見解，並展現其對實驗量測結果的高度吻合。

In recent years, the development of all-solid-state batteries (ASSBs) has been propelled by the need to address safety concerns associated with lithium-ion batteries (LIBs). ASSBs with solid sulfide electrolytes are among the most promising post-lithium-ion batteries, with high energy density and excellent safety. Among the various solid electrolytes (SEs), Li6PS5Cl (LPSC) has emerged as a particularly promising candidate, featuring relatively high Li+ ionic conductivity and excellent flexibility for straightforward processing. However, a significant drawback arises as LPSC tends to decompose upon contact with the Li anode, leading to poor interfacial contact, capacity loss, and an increase in interfacial resistance. To overcome this challenge, the addition of buffer layers has proven to be the most effective solution, preventing the decomposition of LPSC into less ion-conductive products. Consequently, this study considers MgS and MgF2 as buffer layers to pre-react with the lithium anode and explores the formation of solid electrolyte interface (SEI) using density functional theory (DFT), ab initio molecular dynamics simulations (AIMD) and Climbing image Nudged Elastic Band (CI-NEB) methods.
The possible Li+ diffusion pathways across diverse systems, including bulk structures of LiF, Li2S, and LPSC, have been identified using AIMD simulations. The results reveal that the predominant inter-cage diffusion pathway within the LPSC bulk significantly influences overall Li+ diffusion. The calculated Li+ ionic conductivity for this pathway closely aligns with the experimentally measured value. In assessing interfacial stability, the resulting Mg-Li alloy from the buffer layers is thoroughly analyzed using radial distribution function (RDF) and Bader charge analyses. Furthermore, the Li+ transport properties at the interface such as energy barriers, Li+ ionic conductivity, and diffusion coefficient are calculated for each diffusion step in the ASEI/LPSC interfaces. Notably, the findings reveal that inter-layer diffusion within the ASEI structure is the rate-limiting step, impacting overall Li+ transport. Importantly, the calculated Li+ diffusion energy barriers of Li2S and LiF film are 0.25 eV and 0.6 eV, respectively. Results highlight a considerable difference in ion conductivity between the Li2S film (0.02 mS cm-1) and the LiF film (3.4 × 10-8 mS cm-1) on the LPSC surface, emphasizing the importance of material selection for optimizing interfacial properties. In summary, this study employs state-of-the-art simulation methods to incorporate the MgS layer, conducts a comprehensive investigation of Li+ transport properties, and assesses the interfacial stability of the artificial solid electrolyte interface (ASEI). The findings provide important insights into the rate-limiting step of Li+ ionic conductivity in both bulk and interfaces, and they are highly consistent with experimental observations.

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