Improvement quantum capacitance in supercapacitors using vacancy-defected BC3 monolayer

• Published in: Inorganic chemistry communications 2024-01, Vol.159, p.111810, Article 111810
• Main Authors: Saadh, Mohamed J., Hsu, Chou-Yi, Sayyed, M.I., Kumar, Anjan, Ghanim Taki, Anmar, Singh, Parminder, Adhab, Ayat Hussein, Elmasry, Yasser, Abdullaha, Sallal A.H.
• Format: Article
• Language: English
• Subjects: BC3 monolayer; Quantum capacitance; Supercapacitors; Vacancy defected
• ISSN: 1387-7003; 1879-0259
• DOI: 10.1016/j.inoche.2023.111810

[Display omitted] •Carbon-based nano-structures as electrode materials for super-capacitors has been on the rise.•The capacitance, electronic, energy and structural characteristics of the BC3 monolayers were inspected.•DBC3M changed the FBC3ML from a semi-conductor into a metal. In present research, we aimed to assess effectiveness of employing defected BC3 monolayer in supercapacitors as an electrode through DFT computations. Our focus was on single and double-vacancy BC3 monolayer. We studied stored charge diagrams, integrated quantum capacitance (CQ), and density of state (DOS) for both pristine and vacancy-modified defected BC3 monolayer structures. According to findings, applying vacancy-modified defected structures between −0.80 and 0.80 V leads to greater CQ value in comparison to pristine BC3 monolayer. Single and double vacancies may be employed as positive and negative electrodes, and are considered as a semiconductor. Computations reveal that stored charge in vacancy-modified defected structures is more than pristine BC3 monolayer between 0 and 0.8 V. Moreover, DV-modified defected structure stores more charge than both SV structures and BC3 monolayer. Our findings suggest that DV BC3 monolayer shows potential as a material for high-performance supercapacitors.