Related papers: Density functional theory driven phononic thermal …
Biphenylene nanotubes (BPNNTs) represent a novel class of carbon-based nanomaterials, constructed by rolling a biphenylene network (BPN) monolayer into a one-dimensional tubular structure. In this study, the thermal transport properties of…
Recently, a new two-dimensional carbon allotrope, named biphenylene network (BPN) was experimentally realized. The BPN structure is composed of four-, six-, and eight-membered rings of sp$^2$-hybridized carbon atoms. In this work, we…
In this study, we investigate a novel hybrid borocarbonitrides (bpn-BCN) 2D material inspired by recent advances in carbon biphenylene synthesis, using first-principles calculations and semi-classical Boltzmann transport theory. Our…
In a very recent accomplishment, the two-dimensional form of Biphenylene network (BPN) has been successfully fabricated [Fan et al., Science, 372, 852-856 (2021)]. Motivated by this exciting experimental result on 2D layered BPN structure,…
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…
Elemental 2D materials exhibit intriguing heat transport and phononic properties. Here we have investigated the lattice thermal conductivity of newly proposed arsenene, the 2D honeycomb structure of arsenic, using {\it ab initio}…
Carbon biphenylene network (C-BPN), which is an ultra-thin material consisting of carbon atoms arranged in square-hexagonal-octagonal (4-6-8) periodic rings, has intriguing properties for nano-scale device design due to its unique crystal…
After the synthesis of the carbon biphenylene network (C-BPN), research has increasingly focused on adapting elements from other groups of the periodic table to this lattice structure. In this study, the direction-dependent electronic,…
The biphenylene network (BPN) is a notable achievement in recent fabrication endeavors for conceiving new 2D materials. The stability of its boron nitride counterpart, BN-BPN, has been confirmed through numerical investigations. In this…
The discovery of unusual heat conduction properties of graphene has led to a surge of theoretical and experimental studies of phonon transport in two-dimensional material systems. The rapidly developing graphene thermal field spans from…
Understanding the fundamental link between structure and functionalization is crucial for the design and optimization of functional materials, since different structural configurations could trigger materials to demonstrate diverse…
Nanomaterial synthesis and characterization advancements have led to the discovery of new carbon allotropes, such as the biphenylene network (BPN). BPN consists of four-, six-, and eight-membered rings of sp2-hybridized carbon atoms. Here,…
The first-principles calculations predict a stable biphenylene carbon network (BPN) like the Boron-nitride structure named inorganic biphenylene network (I-BPN). A comparison has been done between BPN and I-BPN to examine the stability of…
The investigation of thermal properties of recently emerged two-dimensional (2D) materials is a necessary step towards fulfilling their potential applications in nano-electronics devices. In this study, the thermal conductivity of novel…
In this work, we present a comprehensive investigation of graphene's thermal conductivity using first-principles density functional perturbation theory calculations, with a focus on the phonon and lattice vibrational properties underlying…
We develop the theory of heat conductivity in supported graphene, accounting for coherent phonon scattering on disorder induced by an amorphous substrate. We derive spectra for in-plane and out-of-plane phonons in the framework of Green's…
The subject of thermal transport at the mesoscopic scale and in low-dimensional systems is interesting for both fundamental research and practical applications. As the first example of truly two-dimensional materials, graphene has…
The phonon thermal transport properties of twisted bi-layer graphene are investigated using lattice dynamics and the Boltzmann transport equation. The thermal conductivities of 13.2 and 21.8 twisted configurations are 56% and 36% lower than…
A discovery of the unusual thermal properties of graphene stimulated experimental, theoretical and computational research directed at understanding phonon transport and thermal conduction in two-dimensional material systems. We provide a…
We performed ab-initio driven density functional theory-based high throughput computations to search for materials with low thermal conductivity and high thermal transport anisotropy. We shortlisted a pool of 429 stable ternary…