Tuning the electronic structure and thermodynamic properties of hybrid graphene-hexagonal boron nitride monolayer

Density functional theory studies on graphene/h-boron nitride hybrid nanosheets for supercapacitor electrode applications

“…These results are consistent with previous reports. 66 For the intermediate C16B8N8 nanosheet, the contribution at the VBM is mainly from the 2p–π orbital of the B atom, while at the CBM, the state contribution is mainly from the 2p–π* orbital of the C atom. Also, they appeared to form a localized state on the band edges.…”

First-Principles Study of the Electronic Properties and Thermal Expansivity of a Hybrid 2D Carbon and Boron Nitride Material

“…This type of hybrid heterostructure is interesting because its physical properties can be tuned by varying the size of the domains and geometries of the h-BN domain with respect to the graphene or vice versa [23,24,30,31]. In one of our reports, we demonstrated the tunability of the thermodynamic and electronic properties of a 2D h-BN-graphene hybrid by changing the domain size of the h-BN [16]. In other studies, transport [32,33], magnetic [24], optical [34], and mechanical [35] properties have also been reported to be tunable by changing the concentration and shape of h-BN or graphene domains in the hybrid material.…”

“…To get an improved result, we applied the HSE06 functional, which is known to give reliable results for bandgaps of semiconductors, and obtained a bandgap of 2.43 eV (Figure 3b). The calculated bandgap shows that HCBN has a different electronic structure with respect to graphene and h-BN; while the former is a semimetal, the latter is an insulator with a bandgap of approximately 6.0 eV [16,52]. To understand the origin of the bandgap, the states around it were analyzed using the PDOS of Figure 3a.…”

“…If that occurs, it suggests dynamical instability of the crystal structure. In our previous study [16], we calculated phonon dispersions of h-BN and graphene and compared the results with previous studies. Our results are consistent with the existing theoretical and experimental reports.…”

“…Despite the fascinating properties of these 2D materials, in pristine form they are not suitable for applications in devices in which semiconductors are required. This is because graphene is a zero-band-gap [16,17] material, while h-BN is an insulator with a large bandgap [16]. Due to these limitations, vigorous research is ongoing to explore the physical properties of other exciting 2D materials such as h-MoS 2 [8], h-MoSe 2 [18], borene [19], BC 3 [20,21], BC 5 [22], BC 7 [21], and recently h-BN-graphene hybrid [16,23,24], a layered material with regions of carbon and boron nitride.…”