First-principles study on lattice structures and electronic properties of Li1/2La1/2TiO3/Li2S interface

doi:10.1016/j.ssi.2021.115797

	First-principles study on lattice structures and electronic properties of Li1/2La1/2TiO3/Li2S interface
	Zhao, Qing-Shan 1; Xue, Hong-Tao1,2 ; Tang, Fu-Ling1,2 ; Wei, Cheng-Dong 1
	2021-12-15
发表期刊	SOLID STATE IONICS
ISSN	0167-2738
卷号	373
摘要	The interface structure and electrical properties of solid electrolyte material (Li1/2La1/2TiO3) and positive electrode material (Li2S) in all-solid-state lithium-sulfur batteries were systematically studied by using the firstprinciples calculation method based on density functional theory. Li1/2La1/2TiO3/Li2S is a coherent interface with the lattice mismatch of only 3.99%. When the interface distance is 1.890 angstrom, the interface binding energy is -0.64 J/m(2). By analyzing the lattice structures, it is found that the interface expands the transport path of lithium-ion and improves its transport capacity. There is a hybridization of electron orbitals at the interface, which is beneficial to the interface combination. The interface states, the density of states at the interface improve the electrical conductivity and the ion conversion efficiency in the charging and discharging process. The Difference charge and Bader charge at the interface show that there is an obvious charge transfer at the interface. Exchange energy calculation illustrates that the interface can effectively inhibit sulfur passing through the interface and maintains stable chemical stability.
关键词	Li1/2La1/2TiO3/Li2S interface First-principles calculations Electronic structure
DOI	10.1016/j.ssi.2021.115797
收录类别	SCIE
语种	英语
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Condensed Matter
WOS记录号	WOS:000719455700007
出版者	ELSEVIER
来源库	WOS
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/150047
专题	省部共建有色金属先进加工与再利用国家重点实验室材料科学与工程学院
通讯作者	Tang, Fu-Ling
作者单位	1.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China; 2.Lanzhou Univ Technol, Sch Mat Sci & Engn, Lanzhou 730050, Peoples R China
第一作者单位	省部共建有色金属先进加工与再利用国家重点实验室
通讯作者单位	省部共建有色金属先进加工与再利用国家重点实验室; 材料科学与工程学院
第一作者的第一单位	省部共建有色金属先进加工与再利用国家重点实验室
推荐引用方式 GB/T 7714	Zhao, Qing-Shan,Xue, Hong-Tao,Tang, Fu-Ling,et al. First-principles study on lattice structures and electronic properties of Li1/2La1/2TiO3/Li2S interface[J]. SOLID STATE IONICS,2021,373.
APA	Zhao, Qing-Shan,Xue, Hong-Tao,Tang, Fu-Ling,&Wei, Cheng-Dong.(2021).First-principles study on lattice structures and electronic properties of Li1/2La1/2TiO3/Li2S interface.SOLID STATE IONICS,373.
MLA	Zhao, Qing-Shan,et al."First-principles study on lattice structures and electronic properties of Li1/2La1/2TiO3/Li2S interface".SOLID STATE IONICS 373(2021).