Related papers: Effects of static charging and exfoliation of laye…
Molecular adsorption at the surface of a 2D material poses numerous questions regarding the modification to the band structure and interfacial states, which of course deserve full attention. In line with this, first-principle density…
Thin layers of black phosphorus have recently raised interest for their two-dimensional (2D) semiconducting properties, such as tunable direct bandgap and high carrier mobilities. This lamellar crystal of P atoms stacked together by weak…
Using scanning tunneling microscopy and spectroscopy, for a monolayer of transition metal dichalcogenide H-NbS$_2$ grown by molecular beam epitaxy on graphene, we provide unambiguous evidence for a charge density wave (CDW) with a…
Stability and electronic properties of atomic layers of GaN are investigated in the framework of the van der Waals-density functional theory. We find that the ground state of the layered GaN is a planar graphene-like configuration rather…
We present exemplary results of extensive studies of mechanical, electronic and transport properties of covalent functionalization of graphene monolayers (GML) with -NH2. We report new results of ab initio studies of covalent…
Strain induced band gap deformations of hydrogenated/fluorinated graphene and hexagonal BN sheet have been investigated using first principles density functional calculations. Within harmonic approximation, the deformation is found to be…
Using density functional theory calculations we investigate the electronic structure of graphene doped by deposition of foreign atoms. We demonstrate that, as the charge transfer to the graphene layer increases, the band structure of the…
Understanding interfacial interactions in two-dimensional (2D) heterostructures is essential for advancing optoelectronic and quantum technologies. We investigate metal-organic chemical vapor deposition (MOCVD)-grown WSe$_2$ films (one to…
Superconductivity in single-layer graphene has attracted considerable interest. Here, using the determinant quantum Monte Carlo method, we study transitions of superconductivity and magnetism in a monolayer graphene with a special periodic…
One of the enduring challenges in graphene research and applications is the extreme sensitivity of its charge carriers to external perturbations, especially those introduced by the substrate. The best available substrates to date, graphite…
Hexagonal Boron Nitride substrates have been shown to dramatically improve the electric properties of graphene. Recently, it has been observed that when the two honeycomb crystals are close to perfect alignment, strong lattice distortions…
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 probe the local inhomogeneities in the electronic properties of exfoliated graphene due to the presence of charged impurities in the SiO2 substrate using a combined scanning tunneling and electrostatic force microscope. Contact potential…
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.…
We model monolayer graphene-like materials with BC$_6$N stoichiometry where the bonding between the B and the N atoms plays an important role for their physical and chemical properties. Two types of BC$_6$N are found based on the BN bonds:…
Moir\'e systems featuring flat electronic bands exhibit a vast landscape of emergent exotic quantum states, making them one of the resourceful platforms in condensed matter physics in recent times. Tuning these systems via twist angle and…
First principles calculations based on density functional theory reveal some unusual properties of BN sheet functionalized with hydrogen and fluorine. These properties differ from those of similarly functionalized graphene even though both…
The electronic band structure of crystals is generally influenced by the periodic arrangement of their constituent atoms. Specifically, the emerging two-dimensional (2D) layered structures have shown different band structures with respect…
Using first-principles calculations based on density functional theory and non-equilibrium Green's functions, we characterized the effect of surface termination on the electronic transport properties of nanoscale Cu slabs. With ideal, clean…
It is important to study the van der Waals interface in emerging vertical heterostructures based on layered two-dimensional (2D) materials. Being atomically thin, 2D materials are susceptible to significant strains as well as charge…