Abstract
Based on density functional theory, we have systematically investigated the geometric, magnetic, and electronic properties of fluorographene with three types of vacancy defects. With uneven sublattice, the partial defect structures are significantly spin-polarized and present midgap electronic states. The magnetic moment is mainly contributed by the adjacent C atoms of vacancy defects. Furthermore, the strain dependence of the bandgap is analyzed and shows a linear trend with applied strain. This defect-induced tunable narrow bandgap material has great potential in electronic devices and spintronics applications.
Highlights
Graphene has received widespread attention for its unique chemical or physical characteristics and exhibiting great potentials in optics, spintronics, and optoelectronics since its discovery [1,2,3,4,5,6,7]
With an F atom attached to each C atom, fluorographene was reported to be a high-quality insulator with a wide optical bandgap (3.8 eV), large negative magnetic resistance, and remarkable mechanical strength, showing great potential in the electronic applications [26,27]
AFultrhthoeurgmhorfelu, boarnodgrsatrpuhcetunreesis, aasnwinelslualsator wit taheladregnesibtyanodf sgtaapte,si,tacreanalsboeitnrvaensstifgoartmede.dAilnthtoouagsheflmuiocroongdraupchtoenrebiys ainntirnosduulactionrgwaitphpropriat avlaacragne cbyanddegfaepct,sitacnadn tbheetrbaannsfdogrmapedcaintobea tsuemneidcobnyduthcteorexbtyeirnntarol dsturcaiinngs.appropriate vacancy defects and the bandgap can be tuned by the external strains
Summary
Graphene has received widespread attention for its unique chemical or physical characteristics and exhibiting great potentials in optics, spintronics, and optoelectronics since its discovery [1,2,3,4,5,6,7]. With an F atom attached to each C atom, fluorographene (fully fluorinated graphene) was reported to be a high-quality insulator (resistance >10 GΩ at room-temperature) with a wide optical bandgap (3.8 eV), large negative magnetic resistance (a factor of 40 in 9T field), and remarkable mechanical strength, showing great potential in the electronic applications [26,27]. In 2010, Cheng, et al reported the synthesis of graphene fluoride by reacting graphite and fluorine gas They demonstrated that the band structure and conductivity of CFx were reversible by fluorination or reduction reactions [27]. 2 of Molecules 2021, 26, 6666 xenon difluoride (XeF2) and pave the way to develop graphene-based semiconductors b the direct chemical fluorination method [28]. AFultrhthoeurgmhorfelu, boarnodgrsatrpuhcetunreesis, aasnwinelslualsator wit taheladregnesibtyanodf sgtaapte,si,tacreanalsboeitnrvaensstifgoartmede.dAilnthtoouagsheflmuiocroongdraupchtoenrebiys ainntirnosduulactionrgwaitphpropriat avlaacragne cbyanddegfaepct,sitacnadn tbheetrbaannsfdogrmapedcaintobea tsuemneidcobnyduthcteorexbtyeirnntarol dsturcaiinngs.appropriate vacancy defects and the bandgap can be tuned by the external strains
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