Strain tunable ionic transport properties and electrochemical window of Li10GeP2S12 superionic conductor

doi:10.1016/j.commatsci.2018.06.041

	Strain tunable ionic transport properties and electrochemical window of Li10GeP2S12 superionic conductor
	Chen, Bingbing 1; Ju, Jiangwei 1; Ma, Jun 1; Du, Huiping 1; Xiao, Ruijuan 2; Cui, Guanglei 1; Chen, Liquan 2
刊名	COMPUTATIONAL MATERIALS SCIENCE
	2018-10-01
卷号	153 页码:170-175
关键词	Strain Ionic transport Solid electrolyte First principles All-solid-state lithium batteries
ISSN号	0927-0256
DOI	10.1016/j.commatsci.2018.06.041
英文摘要	The sulfide solid electrolytes with high ionic conductivity at room temperature may become a potential candidate of solid electrolyte in all-solid-state lithium batteries. However, they have a lower intrinsic redox stability against inert electrodes, and generally unstable against lithium metal anode. Here, using density functional theory calculations we show that the ionic transport and band gap can be optimized by adjusting the mechanical strain on sulfide solid electrolyte Li10GeP2S12(LGPS). Our theoretical results demonstrate that the tensile strain strongly influences the electronic structure and ion channel in LGPS materials, which results in wider band gap and higher lithium ionic conductivity. LGPS crystal can be stretched 15% along c direction without breakage due to its good ductibility. For the LGPS with a strain parallel to c direction, its band gap continuously increases to its maximum width of 4.16 eV as the strain increases up to 12%. In addition, the activation energies for lithium ion migration have been decreased by applying uniaxial strain to lattice with the aid of first principles and molecular dynamics calculations. Significantly, the lithium ion diffusion behavior will transform from one-dimensional into three-dimensional with lower activation energy in the as strained LGPS. The present study enriches the understanding of solid electrolytes and provides a framework for the future design or optimization of high-performance solid electrode.
资助项目	Strategic Priority Research Program of the Chinese Academy of Sciences[XDA09010105] ; National Natural Science Foundation of China[51502319] ; National Natural Science Foundation for Distinguished Young Scholars of China[51625204] ; China Postdoctoral Science Foundation[2017M612366]
WOS关键词	SOLID-STATE LI ; AUGMENTED-WAVE METHOD ; 1ST-PRINCIPLES CALCULATIONS ; ELECTROLYTE INTERPHASE ; DEFECT THERMODYNAMICS ; ELASTIC PROPERTIES ; PHASE-STABILITY ; 1ST PRINCIPLES ; BATTERIES ; DIFFUSION
WOS研究方向	Materials Science
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000441521600022
资助机构	Strategic Priority Research Program of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation for Distinguished Young Scholars of China ; China Postdoctoral Science Foundation
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn/handle/337004/12355]
专题	中国科学院青岛生物能源与过程研究所
通讯作者	Xiao, Ruijuan; Cui, Guanglei
作者单位	1.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Qingdao Ind Energy Storage Res Inst, Qingdao 266, Peoples R China 2.Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Beijing Key Lab New Energy Mat & Devices, Key Lab Renewable Energy,Inst Phys, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Chen, Bingbing,Ju, Jiangwei,Ma, Jun,et al. Strain tunable ionic transport properties and electrochemical window of Li10GeP2S12 superionic conductor[J]. COMPUTATIONAL MATERIALS SCIENCE,2018,153:170-175.
APA	Chen, Bingbing.,Ju, Jiangwei.,Ma, Jun.,Du, Huiping.,Xiao, Ruijuan.,...&Chen, Liquan.(2018).Strain tunable ionic transport properties and electrochemical window of Li10GeP2S12 superionic conductor.COMPUTATIONAL MATERIALS SCIENCE,153,170-175.
MLA	Chen, Bingbing,et al."Strain tunable ionic transport properties and electrochemical window of Li10GeP2S12 superionic conductor".COMPUTATIONAL MATERIALS SCIENCE 153(2018):170-175.