Graphene/g-C3N4 bilayer: considerable band gap opening and effective band structure engineering

Abstract

The layered graphene/g-C3N4 composites show high conductivity, electrocatalytic performance and visible light response and have potential applications in microelectronic devices and photocatalytic technology. In the present work, the stacking patterns and the correlations between electronic structures and related properties of graphene/g-C3N4 bilayers are investigated systematically by means of first-principles calculations. Our results indicate that the band gap of graphene/g-C3N4 bilayers can be up to 108.5 meV, which is large enough for the gap opening at room temperature. The calculated charge density difference unravels that the charge redistribution drives the interlayer charge transfer from graphene to g-C3N4. Interestingly, the investigation also shows that external electric field can tune the band gap of graphene/g-C3N4 bilayers effectively. Our research demonstrates that graphene on g-C3N4 with a tunable band gap and high carrier mobility may provide a novel way for fabricating high-performance graphene-based nanodevices.

Insights into Enhanced Visible-Light Photocatalytic Hydrogen Evolution of g-C3N4and Highly Reduced Graphene Oxide Composite: The Role of Oxygen

“…43 Another theoretical work 4 found that different stacking patterns between GR and g-C 3 N 4 have little effect on the band structure, whereas it can modulate the band gap of the g-C 3 N 4 /GR composite. 44 …”

Ag and Au atoms intercalated in bilayer heterostructures of transition metal dichalcogenides and graphene

“…[28][29][30][31][32][33] Since TMDs and other two-dimensional structures have a lot of diverse monolayer structures, when they are combined together they are expected to exhibit very different properties. 34,35 Since the intercalation and migration of foreign atoms is inevitable during the formation of such lamellar materials and heterostructures, the investigation of the diffusion characteristics of various impurities is essential. Early studies revealed that alkali-metal doping of bulk TiSe 2 and MoS 2 can be utilized as an efficient way to tune the Fermi level.…”

Spin negative differential resistance and high spin filtering behavior realized by devices based on graphene nanoribbons and graphitic carbon nitrides

“…Spin-polarization and ferromagnetism behaviors have been reported in the modified s-triazinebased g-C3N4 [27]. On the other hand, the g-C3N4 can be combined to or embraced in graphene flakes [24,[28][29][30], the compound of which can be regarded as graphene with regular nitrogen doping and vacancies. This opens the gate of constructing two probe system containing g-C3N4 on the basis of graphene.…”

“…Meanwhile, graphitic carbon nitrides (g-C3N4) have recently attracted considerable attention because of its promising application in electronic devices [24,25]. The g-C3N4 can be synthesized by a variety of methods [26] and are regarded as the most stable allotrope of various nanostructure carbon nitrides in ambient conditions.…”