Open AccessFirst principles quantum calculations for graphyne for electronic devices
Author(s) -
Xuejun Sha,
Clifford M. Krowne
Publication year - 2021
Publication title -
nanoscale advances
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.106
H-Index - 21
ISSN - 2516-0230
DOI - 10.1039/d1na00336d
Subject(s) - graphyne , band gap , ab initio , electronic structure , materials science , ab initio quantum chemistry methods , electronic band structure , electronics , computational chemistry , density functional theory , condensed matter physics , quantum mechanics , physics , chemistry , optoelectronics , molecule
Electronic band structure diagrams are found using DFT ab initio calculations with LDA and GGA for the graphyne allotropes graphyne- n with n = 1, 2, showing nominal bandgap values of 0.5 eV, acceptable for low and medium power electronics.