相关论文: Thermal conductivities of phosphorene allotropes f…
Phosphorene, the single layer counterpart of black phosphorus, is a novel two-dimensional semiconductor with high carrier mobility and a large fundamental direct band gap, which has attracted tremendous interest recently. Its potential…
With the increasing applications of Phosphorene in nano/optoelectronics and thermoelectrics, a comprehensive study on its thermal transport properties is necessary. It has been concluded from previous studies that there exist vast…
We apply the generalized Boltzmann theory to describe thermoelectric transport properties of monolayer phosphorene in the presence of short- and long-range charged impurity interactions. First, we propose a low-energy Hamiltonian to explore…
A Stillinger-Weber interatomic potential is parameterized for phosphorene. It well reproduces the crystal structure, cohesive energy and phonon dispersion predicted by first-principles calculations. The thermal conductivity of phosphorene…
Phosphorus has diverse chemical bonds and even in its two-dimensional form there are three stable allotropes: black phosphorene (Black-P), blue phosphorene (Blue-P), and violet phosphorene (Violet-P). Due to the complexity of these…
A fundamental understanding of the phonon transport mechanism is important for optimizing the efficiency of thermoelectric devices. In this study, we investigate the thermal transport properties of the oxidized form of phosphorene called…
We numerically study the electrical and thermoelectric transport properties in phosphorene in the presence of both a magnetic field and disorder. The quantized Hall conductivity is similar to that of a conventional two-dimensional electron…
The electronic properties of the layered black phosphorus (black-P) and its monolayer counterpart phosphorene are investigated by using the first-principles calculations based on the density functional theory (DFT). The room-temperature…
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…
We theoretically study the influence of impurity scattering on the electric and thermal transport of borophane layer, a two-dimensional anisotropic Dirac semi-metal with two tilted and anisotropic Dirac cones. In a systematic framework, we…
The investigation of thermal transport properties of novel two dimensional materials is crucially important in order to assess their potential to be used in future technological applications, such as thermoelectric power generation. In this…
Thermoelectric devices that utilize the Seebeck effect convert heat flow into electrical energy and are highly desirable for the development of portable, solid state, passively-powered electronic systems. The conversion efficiencies of such…
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…
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…
Using first-principles calculations and non-equilibrium Green's function method, we investigate the ballistic thermal transport in single-layer phosphorene. A significant crystallographic orientation dependence of thermal conductance is…
The two-dimensional graphene-like carbon allotrope, graphyne, has been recently fabricated and exhibits many interesting electronic properties. In this work, we investigate the thermoelectric properties of {\gamma}-graphyne by performing…
The thermal transport properties of biphenylene network (BPN), a novel sp2 -hybridized two-dimensional allotrope of carbon atoms recently realized in experiments [Fan et al., Science, 372 852-856 (2021)], are studied using the density…
Phagraphene is a novel 2D carbon allotrope with interesting electronic properties which has been recently theoretically proposed. Phagraphene is similar to a defective graphene structure with an arrangement of pentagonal, heptagonal and…
The phonon thermal conductivity of semiconducting periodic solids can be obtained using the lattice dynamics calculations along with the Boltzmann transport equation and with input from density functional theory calculations. These…
The lattice thermal conductivity and thermal transport properties of 2D $\alpha$-selenene are investigated based on the first-principles calculations. The isotropic in-plane thermal conductivity is as low as 3.04 W m$^{-1}$ K$^{-1}$ at room…