2024
DOI: 10.1149/2754-2734/ad6616
|View full text |Cite
|
Sign up to set email alerts
|

Multi-Doping Exploration of (Sb, Bi and Ba) by First Principles on Ordered Zn–Si–P Compounds as High-Performance Anodes for Next-Generation Li-Ion Batteries

Muhammad Moin,
Mehrunisa Moin,
Shuai Wang
et al.

Abstract: Chalcopyrite ZnSiP2 has emerged as a promising anode material for next generation Li-ion-based batteries due to its high theoretical capacity. First principles multiple-dopant effect computations were made on the structural, electronic, magnetic, and thermodynamic responses for chalcopyrite ZnSiP2(1−x)Sbx, ZnSiP2(1−x)Bix, Zn(1−x)BaxSiP2, and Zn1−xBaxSiP2(1−x)Sbx, using both the norm conserving, ultra-soft pseudopotentials with generalized gradient approximation (GGA+PBE) and the main frame of density functiona… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

0
0
0

Publication Types

Select...

Relationship

0
0

Authors

Journals

citations
Cited by 0 publications
references
References 60 publications
0
0
0
Order By: Relevance

No citations

Set email alert for when this publication receives citations?