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The successful isolation of graphene ten years ago has evoked a rapidly growing scientific interest in the nature of two-dimensional (2D) crystals. A number of different 2D crystals has been produced since then, with properties ranging from…
Two-dimensional (2D) materials like graphene and h-BN usually show high thermal conductivity, which enables rich applications in thermal dissipation and nanodevices. Disorder, on the other hand, is often present in 2D materials. Structural…
Graphene and some graphene like two dimensional materials; hexagonal boron nitride (hBN) and silicene have unique mechanical properties which severely limit the suitability of conventional theories used for common brittle and ductile…
With the technology of artificial defects creating, we can tune the band structure and transport properties of many two-dimensional (2D) layered materials. One prototype materials system is the antidoted graphene sheet, where periodical…
Most non-ferroelectric two-dimensional materials can be endowed with so-called sliding ferroelectricity via non-equivalent homo-bilayer stacking, which is not applicable to mono-element systems like pure graphene bilayer with inversion…
Electrical and thermal transport across material interfaces is key for 2D electronics in semiconductor technology, yet their relationship remains largely unknown. We report a theoretical proposal to separate electronic and phononic…
We demonstrate a non-monotonic evolution of thermal conductivity of large-area hexagonal boron nitride films with thickness. Wrinkles and defects/impurities are present in these films. Raman spectroscopy, an optothermal non-contact…
Phonon size effects induce ballistic transport in nanomaterials, challenging Fourier's law. Nondiffusive heat transport is captured by the Peierls-Boltzmann transport equation (BTE), commonly solved under the relaxation time approximation…
Despite the recognition of two-dimensional (2D) systems as emerging and scalable host materials of single photon emitters or spin qubits, uncontrolled and undetermined chemical nature of these quantum defects has been a roadblock to further…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
Graphite and hexagonal boron nitride (h-BN) are two prominent members of the family of layered materials possessing a hexagonal lattice. While graphite has non-polar homo-nuclear C-C intra-layer bonds, h-BN presents highly polar B-N bonds…
We study the interfacial thermal conductance of grain boundaries (GBs) between monolayer graphene and hexagonal boron nitride (h-BN) sheets using a combined atomistic approach. First, realistic samples containing graphene/h-BN GBs with…
Using extensive room-temperature molecular dynamics simulations, we investigate selective aqueous cation trapping and permeation in graphene-embedded 18-crown-6 ether pores. We show that in the presence of suspended water-immersed…
Aqueous proton transport at interfaces is ubiquitous and crucial for a number of fields, ranging from cellular transport and signaling, to catalysis and membrane science. However, due to their light mass, small size and high chemical…
Two-dimensional materials were first isolated no longer than ten years ago, and a comprehensive understanding of their properties under non-planar shapes is still being developed. Strictly speaking, the theoretical study of the properties…
The two-dimensional (2D) layered semiconductors such as MoS2 have attracted tremendous interest as a new class of electronic materials. However, there is considerable challenge in making reliable contacts to these atomically thin materials.…
Two-dimensional ferroelectrics can maintain vertical polarization up to room temperature, and are, therefore, promising for next-generation nonvolatile memories. Although natural two-dimensional ferroelectrics are few, moir\'{e}…
Two-dimensional (2D) materials, especially their most prominent member, graphene, have greatly influenced many scientific areas. Moreover, they have become a base for investigating the relativistic properties of condensed matter within the…
Two dimensional (2D) layered materials have recently gained renewed interest due to their exotic electronic properties along with high specific surface area. The prospects of exploiting these properties in sensing, catalysis, energy…
Following the emergence of many novel two-dimensional (2-D) materials beyond graphene, interest has grown in exploring implications for fundamental physics and practical applications, ranging from electronics, photonics, phononics, to…