https://doi.org/10.1140/epjp/s13360-023-04293-7
Regular Article
A density functional theory study on supercapacitor electrode applicability of ZnO/TiC heterostructure along with its vacancies, covacancies, codoped, alloys and coalloys
1
Department of Condensed Matter Physics, Faculty of Physics, Alzahra University, Tehran, Iran
2
Department of Theoretical Physics and Nano, Faculty of Physics, Alzahra University, Tehran, Iran
Received:
17
April
2023
Accepted:
15
July
2023
Published online:
25
July
2023
The effects of vacancies, covacancies, codopants, alloyed and coalloyed on supercapacitor electrode applicability of ZnO/TiC heterostructure have been investigated using the density functional theory method and general gradient approximation. Doping and alloying have been done using Ga, Ge, V, Sc, N, S and Si elements. The structural and mechanical stability of all heterostructures has been confirmed by negative values of cohesive energy results. Moreover, the quantum capacitance and storage charge of the surface as a function of applied bias have been calculated and the results were in the range of supercapacitance for all heterostructures. In addition, the largest value of quantum capacitance belongs to coalloyed heterostructure NZnO/VTiC with a value of 242.06 
F/cm
and at − 0.97 V and the largest value of storage charge of the surface at negative bias is for NZnO/ScTiC coalloyed heterostructure with a value of − 608.06 C/cm at − 4.96 V. Furthermore, the electronic density of states results represents the metallic behavior of these heterostructures. These results exhibited a new insight into excellent supercapacitor electrodes in the base of environment-friendly materials.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
