Open AccessFirst Principles Study of Layered CrGeTe3 as Lithium Intercalation Compound
Author(s) -
Sheraz Ahmad,
Mohammad Alkhedher,
Muhammad Isa Khan,
Abdul Majid
Publication year - 2022
Publication title -
journal of the electrochemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.258
H-Index - 271
eISSN - 1945-7111
pISSN - 0013-4651
DOI - 10.1149/1945-7111/ac6835
Subject(s) - anode , intercalation (chemistry) , lithium (medication) , materials science , density functional theory , ion , electrode , nanotechnology , chemical engineering , chemistry , inorganic chemistry , computational chemistry , organic chemistry , medicine , engineering , endocrinology
There have been unprecedented research efforts to produce efficient and sustainable electrode materials for lithium-ion batteries (LIB). Efforts to increase energy density, life cycle, safety, and rate-capability are still in progress. This work was carried out to explore the prospects of a new anode material CrGeTe3 for use in LIB studied via first-principles predictions. The investigation of Li: CrGeTe3 system and lithiation mechanism in the proposed material pointed out its suitability for lithium intercalation compound. The energy-profiling at highly symmetry points in the host structure revealed that BGe-Cr is most favorable energy site for lithiation in the material. The maximum value of the lithium insertion voltage is 3.41 V and the storage capacity is 620.60 mAh/g. The diffusion barrier faced by lithium atom is 0.27eV which is the minimum value, while moving along the x-axis within the top and middle hexagonal rings. The steric interaction of Li with Ge and Te atoms pointed structural reliability and hence stable operation of the anode to address capacity fading problems in LIB.