Structural and electronic properties of 2D-activated carbon sheet

A simulation based (DFT) study is performed on activated 2D-carbon sheet without and with vacancies of central carbon atoms, and explored the electronic properties. The inter-atomic distance at the center of activated carbon sheet is gradually increased with increasing number of vacancies. We get lower binding energy with three vacancies, and higher without a vacancy. A covalent bond is found between C–C atoms, density of states exhibit a semiconductor nature of a system without vacancy, and metallic nature in the presence of vacancies. There are higher peaks of resultant anti-bonding states with three vacancy system and it exhibits higher amorphous nature which causes higher electron concentration, mobility and higher electrical conductivity.