Related papers: Tunable Thermal Expansion in Functionalized 2D Bor…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
Most recently the formation of boron monoxide (BO) in the two-dimensional (2D) form has been confirmed experimentally (J. Am. Chem. Soc. 2023, 145, 14660). Motivated by the aforementioned finding, herein we theoretically explore the key…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
Hexagonal borocarbonitrides (BCN) are a class of 2D materials, which display excellent catalytic activity for water splitting. Here, we report analysis of thermal stability, phonons and thermal conductivity of BCN monolayers over a wide…
Using density functional theory (DFT), we study charge transfer between hexagonal boron nitride (h-BN) point defects and graphene in h-BN/graphene heterostructures for a range of intrinsic defects -- nitrogen vacancy, boron vacancy,…
Probing phonons, quasi-particle excitations and their coupling has enriched our understanding of these 2D materials and proved to be crucial for developing their potential applications. Here, we report comprehensive temperature, 4-330 K,…
Vibrations in materials and nanostructures at sufficiently high temperatures result in anharmonic atomic displacements, which leads to new phenomena such as thermal expansion and multiphonon scattering processes, with a profound impact on…
Two-dimensional (2D) boron-based materials have gained increasing interest due to their exceptional physicochemical properties and potential technological applications. In this way, borospherenes, a 2D Boron-based fullerene-like lattice…
Recent reported very high thermal conductivities in the cubic boron arsenide (BAs) and boron phosphide (BP) crystals could potentially provide a revolutionary solution in the thermal management of high power density devices. To fully…
Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be…
Phonon polaritons (PhPs) in freestanding and supported multilayers (MuLs) of hexagonal boron nitride (hBN) are systematically studied using a macroscopic optical-phonon model. The PhP properties such as confinement, group velocity,…
Designing and searching for high lattice thermal conductivity materials in both bulk and nanoscale level is highly demanding for electronics cooling. Boron phosphide is a III-V compound semiconductor with superior structural and thermal…
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…
The electrical evaluation of the crystallinity of hexagonal boron nitride (h-BN) is still limited to the measurement of dielectric breakdown strength, in spite of its importance as the substrate for 2-dimensional van der Waals…
Recently hBN has become an interesting platform for quantum optics due to the peculiar defect-related luminescence properties. Concomitantly, hBN was established as the ideal insulating support for realizing 2D materials device, where, on…
The electronic and optical properties of 2D hexagonal boron nitride are studied using first principle calculations. GW and BSE methods are employed in order to predict with better accuracy the excited and excitonic properties of this…
Zn(CN)2 and Ni(CN)2 are known for exhibiting anomalous thermal expansion over a wide temperature range. The volume thermal expansion coefficient for the cubic, three dimensionally connected material, Zn(CN)2, is negative ({\alpha}V = -51 x…
Density functional theory (DFT) calculations are used to investigate the electronic and magnetic structures of a two-dimensional (2D) monolayer Li$_{2}$N. It is shown that bulk Li$_{3}$N is a non-magnetic semiconductor. The…
Two dimensional materials are an emerging class of materials which is transforming the present day research activity on a phenomenal scale. Hexagonal boron nitride is a wide band gap 2D material which is an excellent substrate for graphene…
We report on the thermal and electrical properties of hybrid epoxy composites with graphene and boron nitride fillers. The thicknesses, lateral dimensions, and aspect ratios of each filler material were intentionally selected for geometric…