Related papers: Chemical bonding in carbide MXene nanosheets
Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons show interesting properties due to reduced dimensionality, quantum confinement, and edge states. Tang et…
Manganese-doped tin telluride, Sn(1-x)Mn(x)Te, initially investigated as diluted magnetic semiconductor, has recently attracted considerable attention as a prospective thermoelectric material. The introduction of Mn was found to modify the…
We combine infrared absorption and Raman scattering spectroscopies to explore the properties of the heavy transition metal dichalcogenide 1T-HfS$_2$. We employ the LO-TO splitting of the $E_u$ vibrational mode along with a reevaluation of…
The layered $3d$ transition metal dichalcogenide (TMD) CoTe$_2$ is a topological Dirac Type-II metal. However, the Co $3d$-bands in CoTe$_2$ do not exhibit the expected correlation-induced band narrowing seen in CoO. We address this…
Fine-structure transitions can be involved in various processes including photon absorption, charge transfer and inelastic collision between ions, electrons and neutral atoms. We present fine-structure excitation and relaxation cross…
Two-dimensional transition metal dichalcogenides (MX2)/metal oxide heterostructures have shown unique physical properties, making them promising materials for various applications ranging from photocatalysis to solar energy conversion.…
This study examines the potential of superconductivity in transition metal (TM) intercalated bilayer graphene through a systematic study of the electronic and magnetic properties. We determine the electronic structure for all first row TM…
Superfluidity in coupled electron-hole sheets of bilayer graphene is predicted here to be multicomponent because of the conduction and valence bands. We investigate the superfluid crossover properties as functions of the tunable carrier…
Core level binding energies and absorption edges are at the heart of many experimental techniques concerned with element-specific structure, electronic structure, chemical reactivity, elementary excitations and magnetism. X-ray…
The photothermal properties of MXenes originate from their high free electron concentration, which drives localized surface plasmon resonance (LSPR). However, their intrinsic electron concentration is limited by suboptimal d-orbital…
The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…
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…
We use a tight binding approach and density functional theory calculations to study the band structure of graphene/hexagonal boron nitride bilayer system in the most stable configuration. We show that an electric field applied in the…
We use the robust nearest-neighbour tight-binding approximation to study on the same footing interband dipole transitions in narrow-bandgap carbon nanotubes and graphene nanoribbons. It is demonstrated that curvature effects in metallic…
We have studied the variation of Tc with charge density and lattice parameters in Mg1-xAlxB2 superconducting samples at low Al doping x<8%. We show that high Tc occurs where the chemical potential is tuned at a "superconducting shape…
In this paper, we apply the first-principle theory to explore how the electronic structures of armchair graphene nanoribbons (AGNRs) are affected by chemical modifications. The edge addends include H, F, N, NH$_{2}$, and NO$_{2}$. Our…
Binary metallic carbides belong to a technologically prominent class of materials. We have explored the structural, mechanical, electronic, optical, and some thermophysical properties of XC (X = Nb, Ta, Ti) binary metallic carbides in…
The Fe K X-ray absorption near edge structure (XANES) of BaFe2-xCoxAs2 superconductors was investigated. No appreciable alteration in shape or energy position of this edge was observed with Co substitution. This result provides experimental…
The quantum interaction between molecules and electrode s material at molecules-electrode interfaces is a major ingredient in the electronic transport properties of organic junctions. Driven by the coupling strength between the two…
Transition Metal Dichalcogenides (TMD) are layered materials obtained by stacking two-dimensional sheets weakly bonded by van der Waals interactions. In bulk TMD, band dispersions are observed in the direction normal to the sheet plane…