Related papers: Electronic Structure, Phase Stability and Resistiv…
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…
Boron nitride (BN) is an exceptional material and among its polymorphs, two-dimensional (2D) hexagonal and three-dimensional (3D) cubic BN (h-BN and c-BN) phases are most common. The phase stability regimes of these BN phases are still…
Graphene/hexagonal boron nitride (G/$h$-BN) heterostructures offer an excellent platform for developing nanoelectronic devices and for exploring correlated states in graphene under modulation by a periodic superlattice potential. Here, we…
We present first principles study of thermoelectric transport properties of sandwiched heterostructure of Graphene (G)/hexagonal Boron Nitride (BN)/G, based on Boltzmann transport theory for band electrons using the bandstructure calculated…
The structural similarity between hexagonal boron nitride (h-BN) and graphene nanoribbons allows for the formation of heterojunctions with small chain stress. The combination of the insulation nature of the former and the quasi-metallic…
This paper presents a systematic study of two and one dimensional honeycomb structure of boron nitride (BN) using first-principles plane wave method. Two-dimensional (2D) graphene like BN is a wide band gap semiconductor with ionic bonding.…
Since the rising of graphene, boron nitride monolayers have been deeply studied due to their structural similarity with the former. A hexagonal graphene-like boron-carbon-nitrogen (h-BCN) monolayer was synthesized recently using bis-BN…
We predict the stabilities of \alpha-graphynes and their boron nitride analogues(\alpha-BNyne), which are considered as competitors of graphene and two-dimensional hexagonal BN. Based on first-principles plane wave method, we investigated…
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…
Heterostructures made of stacked 2D materials with different electronic properties are studied for their potential in creating multifunctional devices. Graphene (G) and hexagonal boron nitride (h-BN) van der Waals (vdW) systems have been…
We present theoretical studies of morphology, stability, and electronic structure of monolayer hexagonal CBN alloys with rich content of h-BN and carbon concentration not exceeding 50 %. Our studies are based on the bond order type of the…
By using of the first-principles calculations based on density functional theory, a novel monolayer planar structure named C64-graphyne is predicted. Tetratomic and hexatomic rings, as well as C-C triple bonds exist in this new stable…
Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into…
We have predicted a new phase of nitrogen with octagon structure in our previous study, which we referred to as octa-nitrogene (ON). In this work, we make further investigation on its electronic structure. The phonon band structure has no…
We investigate theoretically the electronic structure of graphene and boron nitride (BN) lateral heterostructures, which were fabricated in recent experiments. The first-principles density functional calculation demonstrates that a huge…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
Boron nitride (BN) is a material with outstanding technological promise because of its exceptional thermochemical stability, structural, electronic and thermal conductivity properties, and extreme hardness. Yet, the relative thermodynamic…
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…