• In-silico investigation of silicon-doped 2D-activated carbon sheet

• # Fulltext

https://www.ias.ac.in/article/fulltext/pram/096/0032

• # Keywords

Silicon; activated carbon sheet; Spanish initiative for electronic simulations with thousands of atoms; density functional theory; projected density of states; crystal orbital overlap population.

• # Abstract

In this study, density functional theory (DFT)-based calculation has been performed on activated carbon sheet doped with silicon atom. In a two-dimensional activated carbon sheet, carbon atoms are replaced by silicon atom and the structural and electronic properties are investigated. The result of structural analysis explains the depth of an activated carbon (AC) sheet, total width as well as changes in the bond lengths with the doping of Siatoms. AcSi$_1$ (single silicon-doped activated carbon) and AcSi$_2$ (double silicon-doped activated carbon) exhibit lesser binding energy than pristine AC sheet and AcSi$_3$ (triple silicon-doped activated carbon). The result of the projected density of states (PDOS) explains s–p hybridisation of all the systems. The analysis of crystal orbital overlap population (COOP) explains the antibonding states in all the systems. There is also a probability to get higher values of transport properties in pristine sheet and AcSi$_3$ sheet rather than in AcSi$_1$ and AcSi$_2$ sheets.

• # Author Affiliations

1. Department of Physics, University of Lucknow, Lucknow 226 007, India

• # Pramana – Journal of Physics

Volume 97, 2023
All articles
Continuous Article Publishing mode

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019