Tuning the Electronic Bandgap of Penta-Graphene from Insulator to Metal Through Functionalization: A First-Principles Calculation

Tuning the Electronic Bandgap of Penta-Graphene from Insulator to Metal Through Functionalization: A First-Principles Calculation

We performed first-principles density functional theory (DFT) calculations to numerically investigate the electronic band structures of penta-graphene (PG), a novel two-dimensional carbon material with a pentagonal lattice structure, and its chemically functionalized forms. Specifically, we studied...

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Bibliographic Details
Main Authors: J. O. Morales-Ferreiro, Gerardo Silva-Oelker, Chandra Kumar, Carlos Zambra, Zeyu Liu, Donovan E. Diaz-Droguett, Diego Celentano
Format: Article
Language:English
Published: MDPI AG 2024-10-01
Series:Nanomaterials
Subjects:
penta-graphene
density functional theory
hydrogenated
fluorinated
chlorinated
bandgap
Online Access:https://www.mdpi.com/2079-4991/14/21/1751
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