Related papers: Tunable Band Gaps of Mono-layer Hexagonal BNC Hete…
We determine the electronic structure of a graphene sheet on top of a lattice-matched hexagonal boron nitride (h-BN) substrate using ab initio density functional calculations. The most stable configuration has one carbon atom on top of a…
Using first-principles full-potential density functional calculations, we predict that mechanically tunable band-gap is realizable in ZnS monolayer in graphene-like honeycomb structure by application of in-plane homogeneous biaxial strain.…
Graphene holds great promise for post-silicon electronics, however, it faces two main challenges: opening up a bandgap and finding a suitable substrate material. In principle, graphene on hexagonal boron nitride (hBN) substrate provides…
The role of defects in van der Waals heterostructures made of graphene and hexagonal boron nitride (h-BN) is studied by a combination of ab initio and model calculations. Despite the weak van der Waals interaction between layers, defects…
Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent experimental success in the preparation of homogeneous alloys…
In our previous study, we have predicted the novel two-dimensional honeycomb monolayers of pnictogen. In particular, the structure and properties of the honeycomb monolayer of nitrogen, which we call nitrogene, are very unusual. In this…
We report on the investigation of periodic superstructures in twisted bilayer graphene (tBLG) van-der-Waals heterostructures, where one of the graphene layers is aligned to hexagonal boron nitride (hBN). Our theoretical simulations reveal…
The emerging interest in van der Waals heterostructures as new materials for opto-electronics and photonics poses questions about their stability and structure-property relations. In the framework of density-functional and many-body…
Electronic properties of the graphene layer sandwiched between two hexagonal boron nitride sheets have been studied using the first-principles calculations and the minimal tight-binding model. It is shown that for the ABC-stacked structure…
Using density functional theory (DFT), we study charge transfer between hexagonal boron nitride (h-BN) point defects and graphene in h-BN/graphene heterostructures for a range of intrinsic defects -- nitrogen vacancy, boron vacancy,…
Using full-potential density functional calculations within local density approximation (LDA), we found mechanically tunable band-gap in ZnO monolayer (ML-ZnO) in graphene-like honeycomb structure, by simulated application of in-plane…
Lacking a band gap largely limits the application of graphene in electronic devices. Previous study shows that grain boundaries (GBs) in polycrystalline graphene can dramatically alter the electrical properties of graphene. Here, we…
In heterostructures consisting of atomically thin crystals layered on top of one another, lattice mismatch or rotation between the layers results in long-wavelength moir\'e superlattices. These moir\'e patterns can drive significant band…
Using density functional theory, we present a comparative study of the electronic properties of BN-doped graphene monolayer, bilayer, trilayer, and multilayer systems. In addition, we address a superlattice of pristine and BN-doped…
When using hexagonal boron-nitride (hBN) as a substrate for graphene, the resulting moir\'e pattern creates secondary Dirac points. By encapsulating a multilayer graphene within aligned hBN sheets the controlled moir\'e stacking may offer…
Graphene monolayer is a material with zero band gap, because of which its applications in optoelectronics are limited. The question arises, can we modify the optoelectronic properties of graphene by doping it with other atoms? Synthesis of…
Following recently published study of Prezhdo and coworkers (JPC Letters, 2014, 5, 4129-4133), we report a systematic investigation of how monovalent and divalent ions influence valence electronic structure of graphene. Pure density…
We propose a tunable electronic band gap and zero-energy modes in periodic heterosubstrate-induced graphene superlattices. Interestingly, there is an approximate linear relation between the band gap and the proportion of inhomogeneous…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
The electronic properties of hydrogenated graphenes are investigated with the first-principles calculations. Geometric structures, energy bands, charge distributions, and density of states (DOS) strongly depend on the different…