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We use an atomistic approach to study the electronic properties of monolayer and bilayer black phosphorus in the vicinity of a charged defect. In particular, we combine screened defect potentials obtained from first-principles linear…
Epitaxial semiconductor-superconductor heterostructures are promising as a platform for gate-tunable superconducting electronics. Thus far, the superconducting properties in such hybrid systems have been predicted based on simplified…
We calculate from first principles the electronic structure and optical properties of a number of transition metal dichalcogenide (TMD) bilayer heterostructures consisting of MoS2 layers sandwiched with WS2, MoSe2, MoTe2, BN, or graphene…
Utilizing a combination of low-temperature scanning tunneling microscopy/spectroscopy (STM/STS) and electronic structure calculations, we characterize the structural and electronic properties of single atomic vacancies within several…
The shortcomings of mono-component systems, e.g., the gapless nature of graphene, the lack of air-stability in phosphorene, etc. have drawn great attention toward stacked materials expected to show interesting electronic and optical…
Black phosphorous is a layered material having a high capacity of 2596 mAh/g as a battery electrode, however it suffers from cracking due to high volume expansion during lithiation. These cracks causes loss of electrical contact in the…
We have studied the temperature induced $0 -\pi $ thermodynamic transition in Nb/PdNi/Nb Superconductor/Ferromagnetic/Superconductor (SFS) heterostructures by microwave measurements of the superfluid density. We have observed a shift in the…
We present first-principles calculations of electronic structures of a class of two-dimensional (2D) honeycomb structures of group-V binary compounds. Our results show these new 2D materials are stable semiconductors with direct or indirect…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Phosphorene, a 2D allotrope of phosphorus, is technologically very appealing because of its semiconducting properties and narrow band gap. Further reduction of the phosphorene dimensionality may spawn exotic properties of its electronic…
The interactions between different layers in van der Waals heterostructures have a significant impact on the electronic and optical characteristics. By utilizing the intrinsic dipole moment of Janus transition metal dichalcogenides (TMDs),…
We present an experimental investigation of a new polymorphic 2D single layer of phosphorus on Ag(111). The atomically-resolved scanning tunneling microscopy (STM) images show a new 2D material composed of freely-floating phosphorus…
Folded regions are commonly encountered in a number of hexagonal boron nitride (h-BN) based bulk and nanostructured materials. Two types of structural modifications occur in folded h-BN layers: local curvature at the folded edges and…
Combining the electronic structures of two-dimensional monolayers in ultrathin hybrid nanocomposites is expected to display new properties beyond their simplex components. Here, first-principles calculations are performed to study the…
In a semimetal, both electron and hole carriers contribute to the density of states at the Fermi level. The small band overlaps and multi-band effects give rise to many novel electronic properties, such as relativistic Dirac fermions with…
We report a double-layer electronic system made of two closely-spaced but electrically isolated graphene monolayers sandwiched in boron nitride. For large carrier densities in one of the layers, the adjacent layer no longer exhibits a…
The electronic structure of two-dimensional (2D) semiconductors can be significantly altered by screening effects, either from free charge carriers in the material itself, or by environmental screening from the surrounding medium. The…
The phonon properties, electronic structures and optical properties of novel carbon allotropes, such as monolayer penta-graphene (PG), double-layer PG and T12-carbon, were explored by means of first-principles calculations. Results of…
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…
By using ab inito calculations within Density Functional Theory, we have explored the possible structures and various properties of porous AlN monolayer materials. Two kinds of porous AlN monolayer are identified, and the phonon dispersion…