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Half‐metallicity in graphitic C 3 N 4 nanoribbons: An ab initio study
Author(s) -
Zhang Jialing,
Gong Xue,
Xu Bo,
Xia Yidong,
Yin Jiang,
Liu Zhiguo
Publication year - 2014
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201451110
Subject(s) - spintronics , magnetism , materials science , doping , zigzag , hydrogen , ab initio , ab initio quantum chemistry methods , condensed matter physics , electronic structure , half metal , band gap , metal , transition metal , nanotechnology , ferromagnetism , optoelectronics , chemistry , catalysis , physics , molecule , biochemistry , geometry , mathematics , organic chemistry , metallurgy
The stability, the electronic and the magnetic properties of the hydrogen‐terminated zigzag graphitic C 3 N 4 nanoribbons (ZCNNRs) were investigated by using first‐principles computations. The semiconductor to half‐metal transition could be realized by controlling the hydrogen content of the environment, which is independent of nanoribbon width. The semiconducting ZCNNRs are stable at low hydrogen pressure, while the ZCNNRs are half‐metallic at high hydrogen concentration. The hydrogenation acts as the electron doping at high concentration, which significantly alters the electronic and magnetic properties of ZCNNRs. The transition metal‐free magnetism in ZCNNRs endows them many applications in novel integrated functional nanoelectronic devices, especially spintronics.