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DFT calculation for the electronic properties and quantum capacitance of pure and doped Zr2CO2 as electrode of supercapacitors
  • +1
  • Shuo Xu,
  • Shi-Jie Wang,
  • Li Xiao-Hong,
  • Hong-Ling Cui
Shuo Xu
Henan University of Science and Technology
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Shi-Jie Wang
Henan University of Science and Technology
Author Profile
Li Xiao-Hong
Henan University of Science and Technology
Author Profile
Hong-Ling Cui
Henan University of Science and Technology
Author Profile

Abstract

Defect and doping are effective methods to modulate the physical and chemical properties of materials. In this report, we investigated the structural stability, electronic properties and quantum capacitance (Cdiff) of Zr2CO2 by changing the dopants of Si, Ge, Sn, N, B, S and F in the substitutional site. The doping of F, N, and S atoms makes the system undergo the semiconductor-to-conductor transition, while the doping of Si, Ge, and Sn maintains the semiconductor characteristics. The Cdiff of the doped systems are further explored. The B-doped system can be used as cathode materials, while the systems doped by S, F, N, Sn atoms are promising anode materials of asymmetric supercapacitors, especially for the S-doped system. The improved Cdiff mainly originates from Fermi-level shifts and Fermi-Dirac distribution by the introduction of the dopant. The effect of temperature on Cdiff is further explored. The result indicates that the maximum Cdiff of the studied systems gradually decreases with the increasing temperature. Our investigation can provide useful theoretical basis for designing and developing the ideal electrode materials for supercapacitors.

Peer review status:IN REVISION

18 Aug 2021Submitted to International Journal of Quantum Chemistry
19 Aug 2021Submission Checks Completed
19 Aug 2021Assigned to Editor
26 Aug 2021Reviewer(s) Assigned
08 Sep 2021Review(s) Completed, Editorial Evaluation Pending
08 Sep 2021Editorial Decision: Revise Minor
12 Sep 20211st Revision Received
15 Sep 2021Submission Checks Completed
15 Sep 2021Assigned to Editor
15 Sep 2021Reviewer(s) Assigned
20 Oct 2021Review(s) Completed, Editorial Evaluation Pending
20 Oct 2021Editorial Decision: Revise Minor