Related papers: Effects of static charging and exfoliation of laye…
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…
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…
How atoms acquire three-dimensional bulk character is one of the fundamental questions in materials science. Before addressing this question, how atomic layers become a bulk crystal might give a hint to the answer. While atomically thin…
We study the effects of metallic doping on the electronic properties of graphene using density functional theory in the local density approximation in the presence of a local charging energy (LDA+U). The electronic properties are sensitive…
Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning…
The effect of external static charging on borophenes - 2D boron crystals - is investigated by using first principles calculations. The influence of the excess negative charge on the stability of the 2D structures is examined using a very…
The ideal strength of monolayer materials possessing semimetallic, semiconducting, and insulating ground states is computed using density functional theory. Here we show that, as in graphene, a soft mode occurs at the K-point in BN,…
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…
In light of the rise of transition metal dichalcogenides as 2D semiconductors for device applications, band engineering becomes very important from an application point of view. In many of these materials, such as the canonical example of…
Monolayers of transition metal dichalcogenides are semiconducting materials which offer many prospects in optoelectronics. A monolayer of molybdenum disulfide (MoS2) has a direct bandgap of 1.88 eV. Hence, when excited with optical photon…
The adsorption of an alkali-metal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate $(\sqrt{3}\times\sqrt{3})R30^\circ$ arrangement induces an energy gap in the spectrum of graphene. To…
The evolution of electronic structure of graphene nanoribbons (GNRs) as a function of the number of layers stacked together is investigated using \textit{ab initio} density functional theory (DFT) including interlayer van der Waals…
The effect of various dielectrics on charge mobility in single layer graphene is investigated. By calculating the remote optical phonon scattering arising from the polar substrates, and combining it with their effect on Coulombic impurity…
We report the first Raman scattering measurements of BaC$_6$, SrC$_6$, and YbC$_6$, which along with new data on CaC$_6$, permits a systematic study of the phonons and the electron-phonon interaction within the doped graphene layers of…
Using ab initio methods based on density functional theory, the electronic and magnetic structure of layered hexagonal NbSe$_{2}$ is studied. In the case of single-layer NbSe$_{2}$ it is found that, for all the functionals considered, the…
By performing density functional theory-based ab-initio calculations, Raman active phonon modes of novel single-layer two-dimensional (2D) materials and the effect of in-plane biaxial strain on the peak frequencies and corresponding…
Complex van der Waals heterostructures from layered molecular stacks are promising optoelectronic materials offering means to efficient, modular charge separation and collection layers. The effect of stacking in the electrodynamics of such…
We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density…
Bulk layered MX2 transition metal chalcogenides (M = Mo, W and X = S, Se) are known to exhibit an indirect to direct band gap transition as the number of layers is reduced. Previous time-resolved work has principally focused on the…
Epitaxial growth of graphene on transition metal substrates is an important route for obtaining large scale graphene. However, the interaction between graphene and the substrate often leads to multiple orientations, distorted graphene band…