Document Type

Thesis - Open Access

Award Date


Degree Name

Master of Science (MS)

Department / School

Electrical Engineering and Computer Science

First Advisor

Yue Zhoul


Double Anti-perovskite, Lithium Battery, Novel Material, Solid Electrolyte


Solid-state batteries are being widely explored to meet next-generation energy storage demand with a great potentiality of achieving high energy and power densities at All-solidstate Lithium-ion batteries (LIBs). In recent years, electronically inverted lithium-rich antiperovskite (LiRAP) solid electrolytes with the formula Li3OX, where X is a halogen or mixture of halogens have appeared as a prospective alternative of the commercially available flammable and corrosive organic liquid electrolytes because of their high ionic conductivity, structural variety, and wide electrochemical window. Here, For the first time, we have successfully formulated and synthesized a completely new class of super halogen based double anti-perovskite named Li6OS(BH4)2 using thin film methodology. As the earliest step, using density functional theory (DFT), the formation energy approach has been employed to determine the thermodynamically stability of Li6OS(BH4)2. The objective of this research is to find stable solid electrolyte that would be compatible for new lithium-ion battery. Experimental characterization supported the theoretical prediction that super halogen substitution of X (X= Cl, Br etc.) leads to stabilization of the double anti-perovskite structure with a low activation barrier for Li+ diffusion.

Library of Congress Subject Headings

Superionic conductors.
Lithium ion batteries.
Energy storage.

Number of Pages



South Dakota State University



Rights Statement

In Copyright