A Systematic Study to Improve the Performance of SrCoO3 as anAnion-Intercalation-Type Electrode for Supercapacitors Through Interface, Oxygen Vacancies, and Doping

TL;DR

This study systematically investigates how interface engineering, oxygen vacancies, and doping enhance SrCoO3's performance as an anion-intercalation supercapacitor electrode through first-principles calculations.

Contribution

It introduces a comprehensive computational analysis of interface stability, oxygen vacancies, and doping effects on SrCoO3 for supercapacitor applications, highlighting promising modifications.

Findings

SrCoO3/graphene interface is stable and highly conductive

Oxygen vacancies significantly increase conductivity

Doping with Nb and V improves stability and conductivity

Abstract

Supercapacitors have recently gained popularity as possible energy storage systems due to their high cycling ability and increased power density. However, one of the major drawbacks of supercapacitors is that they have a low energy density, which makes them less effective than batteries. Herein, we explore different methods of increasing the supercapacitor performance of the perovskite SrCoO3. We carry out first-principles calculations to systematically study how SrCoO3/graphene interface, oxygen vacancies, and doping improve the performance of strontium cobaltite as an anion-intercalation-type supercapacitor. The results show that the SrCoO3/graphene interface is relatively stable with a formation energy of 1.3 eV and is highly conductive, which makes it a promising material for supercapacitors. We also find that inducing oxygen vacancies in SrCoO3 significantly increases the conductivity of this material. Results of doping calculations reveal that doping with Mo, V, P, and Nb all increase the stability and conductivity of SrCoO3. We find that niobium is the most stable and most conductive of all four dopants. In addition, we find that vanadium is a very promising novel dopant for SrCoO3 as an anion-intercalation-type supercapacitor electrode material.