Open AccessStructural and electronic properties of nickel doped cobalt oxide electrode for supercapacitors: A first principle study
Author(s) -
Nur Hamizah Mohd Zaki,
Abdul Karim Ali,
Muhamad Kamil Yaakob,
Mohamad Fariz Mohamad Taib,
Oskar Hasdinor Hassan,
A. Lepit,
Muhd Zu Azhan Yahya
Publication year - 2021
Publication title -
iop conference series. earth and environmental science
Language(s) - English
Resource type - Journals
eISSN - 1755-1307
pISSN - 1755-1315
DOI - 10.1088/1755-1315/685/1/012029
Subject(s) - cobaltite , nickel , cobalt , materials science , spinel , doping , band gap , cobalt oxide , supercapacitor , oxide , conductivity , inorganic chemistry , nickel oxide , electrical resistivity and conductivity , condensed matter physics , electrode , chemistry , electrochemistry , metallurgy , optoelectronics , physics , quantum mechanics
On the basis of ab initio calculation, we reported the structural and electronic properties of the nickel (Ni) substitution on the cobalt oxide (Co 3 O 4 ) to produce nickel cobaltite (NiCo 2 O 4 ) using generalized gradient approximation + U parameter (GGA + U) calculation method. The spinel NiCo 2 O 4 with half-metallic behaviour has a relatively small band gap ∼0.64eV which is spotted decreased from pure Co 3 O 4 band gap 1.26eV. This is due to nickel doping decreased the band gap which also implies that an increase in electrical conductivity. Owing to good electrical conductivity, NiCo 2 O 4 thus enables to be considered for application in supercapacitor. Analysis of the partial density of states (PDOS) shows the differences contributions of cobalt (Co) at the tetrahedral site (Td) and Ni at the conduction bands: Co(Td) ions not affected the majority spin which is in contrast with Ni ions.