Related papers: A theoretical study of thermal conductivity in sin…
By way of the nonequilibrium Green's function simulations and first principles calculations, we report that borophene, a single layer of boron atoms that was fabricated recently, possesses an extraordinarily high lattice thermal conductance…
Single-walled carbon nanotubes (SWNTs) have many interesting properties; they may be metallic or semiconducting depending on their diameter and helicity of the graphene sheet. Hydrostatic or quasi-hydrostatic high pressures can probe many…
Recent studies demonstrate that novel 2D triphosphides semiconductors possess high carrier mobility and promising thermoelectric performance, while the carrier transport behaviors in 2D semimetal triphosphides have never been elucidated…
We show that the local temperature dependence of thermalized electron and phonon populations along metallic carbon nanotubes is the main reason behind this non-linear transport characteristics in the high bias regime. Our model that…
We discuss magnetotransport measurements on individual single-wall carbon nanotubes with low contact resistance, performed as a function of temperature and gate voltage. We find that the application of a magnetic field perpendicular to the…
We present a detailed study of the vibrational properties of Single Wall Carbon Nanotubes (SWNTs). The phonon dispersions of SWNTs are strongly shaped by the effects of electron-phonon coupling. We analyze the separate contributions of…
We carry out a systematic study of the thermal conductivity of four single-layer transition metal dichalcogenides, MX$_2$ (M = Mo, W; X = S, Se) from first-principles by solving the Boltzmann Transport Equation (BTE). We compare three…
We design a hybrid graphene/hexagonal boron nitride superlattice monolayer and investigate its thermoelectric properties using density functional theory and Boltzmann transport equations with the relaxation time accurately treated by…
Single-walled carbon nanotubes (SWCNTs) in their pristine form have high thermal conductivity whose further improvement has attracted a lot of interest. Some theoretical studies have suggested that the thermal conductivity of a $(10,10)$…
Based on first-principles calculations and full iterative solution of the linearized Boltzmann-Peierls transport equation for phonons within three-phonon scattering framework, we characterize the lattice thermal conductivities $\kappa$ of…
Fullerence encapsulation has been proven to be a powerful approach to enhance mechanical and electronic properties of the single-walled carbon nanotubes (SWCNTs). However, some discrepancies emerge in recent studies of the fullerence…
The emergence of symmetry-breaking orders such as ferromagnetism and the weak interlayer bonding in van der Waals materials, offers a unique platform to engineer novel heterostructures and tune transport properties like thermal…
The isochoric thermal conductivity of solid nitrogen has been investigated on four samples of different densities in the temperature interval from 20 K to the onset of melting. In alfa-N2 the isochoric thermal conductivity exhibits a…
We thoroughly investigate the microscopic mechanisms of the thermal transport in orthorhombic \textit{o}-CsCu$_5$S$_3$ by integrating the first-principles-based self-consistent phonon calculations (SCP) with the linearized Wigner transport…
Recent advancements in thermal conductivity modulating strategies have shown promising enhancements to the thermal management capabilities of two-dimensional materials. In this article, both iterative Boltzmann transport equation solution…
Inspired by the successful synthesis of several allotropes, boron sheets have been one of the hottest spot areas of focus in various fields. Here, we study phonon transport in three types of boron nanoribbons with zigzag and armchair edges…
Phononic silicon structures have emerged as an integrable and scalable nanosystem for tailoring thermal transport. However, their widespread adoption has been limited by their complex fabrication pathways. Alongside, the reliable…
The development of good thermoelectric materials exhibiting high $ZT$ (=$\frac{PF}{\kappa} T$) requires maximizing power factor, $PF$, mainly governed by electrons, and minimizing thermal conductivity, $\kappa$, associated not only with…
To construct reliable material platforms and to uncover new rules to realize spin-Seebeck effect (SSE) and thermal spin-filtering effect (SFE) are core topics in spin caloritronics. Here we design several single-layer boron-nitrogen…
We have theoretically investigated thermoelectric (TE) effects of narrow-gap single-walled carbon nanotubes (SWCNTs) with randomly substituted nitrogen (N) impurities, i.e., N-substituted (20,0) SWCNTs with a band gap of 0.497 eV. For such…